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3891-79-0 molecular structure
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(3-aminopropyl)({4-[(3-aminopropyl)azaniumyl]butyl})azanium didihydrogen phosphate

ChemBase ID: 102213
Molecular Formular: C10H32N4O8P2
Molecular Mass: 398.330602
Monoisotopic Mass: 398.16953726
SMILES and InChIs

SMILES:
NCCC[NH2+]CCCC[NH2+]CCCN.OP(=O)(O)[O-].OP(=O)(O)[O-]
Canonical SMILES:
[O-]P(=O)(O)O.[O-]P(=O)(O)O.NCCC[NH2+]CCCC[NH2+]CCCN
InChI:
InChI=1S/C10H26N4.2H3O4P/c11-5-3-9-13-7-1-2-8-14-10-4-6-12;2*1-5(2,3)4/h13-14H,1-12H2;2*(H3,1,2,3,4)
InChIKey:
GOQWEECJRRZEHR-UHFFFAOYSA-N

Cite this record

CBID:102213 http://www.chembase.cn/molecule-102213.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-aminopropyl)({4-[(3-aminopropyl)azaniumyl]butyl})azanium didihydrogen phosphate
IUPAC Traditional name
(3-aminopropyl)({4-[(3-aminopropyl)aminio]butyl})azanium didihydrogenphosphate ion
Synonyms
Spermine phosphate
SPERMINE
CAS Number
3891-79-0
EC Number
223-441-2
PubChem SID
162088612
PubChem CID
77503

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02100573 external link Add to cart Please log in.
Data Source Data ID
PubChem 77503 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -13.23318  LogD (pH = 7.4) -9.554461 
Log P -1.4540076  Molar Refractivity 85.388 cm3
Polarizability 25.141655 Å3 Polar Surface Area 85.26 Å2
Rotatable Bonds 11  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02100573 external link
Diphosphate Salt

REFERENCES

REFERENCES

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PATENTS

PATENTS

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