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386229-75-0 molecular structure
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16-[4-({2-[(2-methylprop-2-enoyl)oxy]ethyl}sulfamoyl)-2-sulfonatophenyl]-3-oxa-9λ5,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-9-ylium

ChemBase ID: 178316
Molecular Formular: C37H39N3O8S2
Molecular Mass: 717.85086
Monoisotopic Mass: 717.21785722
SMILES and InChIs

SMILES:
C1N2c3c(CC1)c1c(cc3CCC2)C(=c2c(O1)c1c3=[N+](CCC1)CCCc3c2)c1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)NCCOC(=O)C(=C)C
Canonical SMILES:
O=C(C(=C)C)OCCNS(=O)(=O)c1ccc(c(c1)S(=O)(=O)[O-])C1=c2cc3CCC[N+]4=c3c(c2Oc2c1cc1CCCN3c1c2CCC3)CCC4
InChI:
InChI=1S/C37H39N3O8S2/c1-22(2)37(41)47-18-13-38-49(42,43)25-11-12-26(31(21-25)50(44,45)46)32-29-19-23-7-3-14-39-16-5-9-27(33(23)39)35(29)48-36-28-10-6-17-40-15-4-8-24(34(28)40)20-30(32)36/h11-12,19-21,38H,1,3-10,13-18H2,2H3
InChIKey:
GGIHEKLPCWRVCM-UHFFFAOYSA-N

Cite this record

CBID:178316 http://www.chembase.cn/molecule-178316.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
16-[4-({2-[(2-methylprop-2-enoyl)oxy]ethyl}sulfamoyl)-2-sulfonatophenyl]-3-oxa-9λ5,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-9-ylium
IUPAC Traditional name
16-[4-({2-[(2-methylprop-2-enoyl)oxy]ethyl}sulfamoyl)-2-sulfonatophenyl]-3-oxa-9λ5,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-9-ylium
Synonyms
Texas Red®-methacrylate
2,3,6,7,12,13,16,17-Octahydro-9-[4-[[[2-[(2-methyl-1-oxo-2-propenyl)oxy]ethyl]amino]sulfonyl]-2-sulfophenyl]-1H,5H,11H,15H-xantheno[2,3,4-ij:5,6,7-i'j']diquinolizin-18-ium Inner Salt
CAS Number
386229-75-0
PubChem SID
164234226
PubChem CID
71752431

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC T320160 external link Add to cart
PubChem 71752431 external link
Data Source Data ID Price
TRC
T320160 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752431 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.9585376  H Acceptors
H Donor LogD (pH = 5.5) 3.3143568 
LogD (pH = 7.4) 3.3185587  Log P 0.84968686 
Molar Refractivity 212.9477 cm3 Polarizability 73.93288 Å3
Polar Surface Area 145.15 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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