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83166-18-1 molecular structure
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but-2-enedioic acid; dimethyl(3-{10-phenyl-2,4,9-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl}propyl)amine

ChemBase ID: 129693
Molecular Formular: C27H28N4O4
Molecular Mass: 472.53562
Monoisotopic Mass: 472.2110554
SMILES and InChIs

SMILES:
O=C(O)/C=C/C(=O)O.N1=C(c2ccccc2)c2ccccc2N(c2ncccc12)CCCN(C)C
Canonical SMILES:
OC(=O)/C=C/C(=O)O.CN(CCCN1c2ncccc2N=C(c2c1cccc2)c1ccccc1)C
InChI:
InChI=1S/C23H24N4.C4H4O4/c1-26(2)16-9-17-27-21-14-7-6-12-19(21)22(18-10-4-3-5-11-18)25-20-13-8-15-24-23(20)27;5-3(6)1-2-4(7)8/h3-8,10-15H,9,16-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKey:
USQAILMOWHOBTK-UHFFFAOYSA-N

Cite this record

CBID:129693 http://www.chembase.cn/molecule-129693.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
but-2-enedioic acid; dimethyl(3-{10-phenyl-2,4,9-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl}propyl)amine
IUPAC Traditional name
butenedioic acid; dimethyl(3-{10-phenyl-2,4,9-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl}propyl)amine
Synonyms
Tampramine
TC-1698
CAS Number
83166-18-1
PubChem SID
162223982
PubChem CID
10130417
6450479
Chemspider ID
4953084
Unique Ingredient Identifier
47GSE5RM8N
Wikipedia Title
TC-1698
Tampramine

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.438736  LogD (pH = 7.4) 2.9445984 
Log P 4.740103  Molar Refractivity 113.7451 cm3
Polarizability 42.340797 Å3 Polar Surface Area 31.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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