[5-[7-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-1-methylimidazo[4,5-b]pyridin-3-ium-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C26H47N5O12P+ — CID 158485102

IUPAC[5-[7-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-1-methylimidazo[4,5-b]pyridin-3-ium-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCn1c[n+](C2OC(COP(=O)(O)O)C(O)C2O)c2nccc(NCCCOCCOCCOCCOCCOCCCN)c21
InChIInChI=1S/C26H46N5O12P/c1-30-19-31(26-24(33)23(32)21(43-26)18-42-44(34,35)36)25-22(30)20(4-7-29-25)28-6-3-9-38-11-13-40-15-17-41-16-14-39-12-10-37-8-2-5-27/h4,7,19,21,23-24,26,32-33H,2-3,5-6,8-18,27H2,1H3,(H2-,28,29,34,35,36)/p+1
InChIKeySRUWIEUVNCYBRA-UHFFFAOYSA-O
MW652.66 g/mol
LogP-1.18
Rot. Bonds24

About [5-[7-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-1-methylimidazo[4,5-b]pyridin-3-ium-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[5-[7-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-1-methylimidazo[4,5-b]pyridin-3-ium-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 158485102) has the molecular formula C26H47N5O12P+ and a molecular weight of 652.66 g/mol. Its IUPAC name is [5-[7-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-1-methylimidazo[4,5-b]pyridin-3-ium-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[5-[7-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-1-methylimidazo[4,5-b]pyridin-3-ium-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID158485102
Molecular FormulaC26H47N5O12P+
Molecular Weight652.66 g/mol
Exact Mass652.30
IUPAC Name[5-[7-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-1-methylimidazo[4,5-b]pyridin-3-ium-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCn1c[n+](C2OC(COP(=O)(O)O)C(O)C2O)c2nccc(NCCCOCCOCCOCCOCCOCCCN)c21
InChIInChI=1S/C26H46N5O12P/c1-30-19-31(26-24(33)23(32)21(43-26)18-42-44(34,35)36)25-22(30)20(4-7-29-25)28-6-3-9-38-11-13-40-15-17-41-16-14-39-12-10-37-8-2-5-27/h4,7,19,21,23-24,26,32-33H,2-3,5-6,8-18,27H2,1H3,(H2-,28,29,34,35,36)/p+1
InChIKeySRUWIEUVNCYBRA-UHFFFAOYSA-O
XLogP-1.18
TPSA222.35 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.66
LogP ≤ 5-1.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[7-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-1-methylimidazo[4,5-b]pyridin-3-ium-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [5-[7-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-1-methylimidazo[4,5-b]pyridin-3-ium-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 158485102) is [5-[7-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-1-methylimidazo[4,5-b]pyridin-3-ium-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [5-[7-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-1-methylimidazo[4,5-b]pyridin-3-ium-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [5-[7-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-1-methylimidazo[4,5-b]pyridin-3-ium-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is Cn1c[n+](C2OC(COP(=O)(O)O)C(O)C2O)c2nccc(NCCCOCCOCCOCCOCCOCCCN)c21.
What is the InChIKey of [5-[7-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-1-methylimidazo[4,5-b]pyridin-3-ium-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is SRUWIEUVNCYBRA-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H46N5O12P/c1-30-19-31(26-24(33)23(32)21(43-26)18-42-44(34,35)36)25-22(30)20(4-7-29-25)28-6-3-9-38-11-13-40-15-17-41-16-14-39-12-10-37-8-2-5-27/h4,7,19,21,23-24,26,32-33H,2-3,5-6,8-18,27H2,1H3,(H2-,28,29,34,35,36)/p+1.
What are the key properties of [5-[7-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-1-methylimidazo[4,5-b]pyridin-3-ium-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[5-[7-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-1-methylimidazo[4,5-b]pyridin-3-ium-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 652.66 g/mol, XLogP of -1.18, 24 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[7-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-1-methylimidazo[4,5-b]pyridin-3-ium-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 158485102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).