2-[5-[1-[3-(2-hydroxyethyl)-2H-tetrazol-3-ium-5-yl]-3,3-bis[1-(2-hydroxyethyl)tetrazol-5-yl]propyl]tetrazol-1-yl]ethanol

C15H25N16O4+ — CID 59749738

IUPAC2-[5-[1-[3-(2-hydroxyethyl)-2H-tetrazol-3-ium-5-yl]-3,3-bis[1-(2-hydroxyethyl)tetrazol-5-yl]propyl]tetrazol-1-yl]ethanol
SMILESOCCn1nnnc1C(CC(c1nnnn1CCO)c1nnnn1CCO)c1n[nH][n+](CCO)n1
InChIInChI=1S/C15H24N16O4/c32-5-1-28-13(17-21-25-28)10(12-16-24-31(20-12)4-8-35)9-11(14-18-22-26-29(14)2-6-33)15-19-23-27-30(15)3-7-34/h10-11,32-35H,1-9H2/p+1
InChIKeyJZRIGHJCWBEAET-UHFFFAOYSA-O
MW493.47 g/mol
LogP-5.62
Rot. Bonds14

About 2-[5-[1-[3-(2-hydroxyethyl)-2H-tetrazol-3-ium-5-yl]-3,3-bis[1-(2-hydroxyethyl)tetrazol-5-yl]propyl]tetrazol-1-yl]ethanol

2-[5-[1-[3-(2-hydroxyethyl)-2H-tetrazol-3-ium-5-yl]-3,3-bis[1-(2-hydroxyethyl)tetrazol-5-yl]propyl]tetrazol-1-yl]ethanol (PubChem CID 59749738) has the molecular formula C15H25N16O4+ and a molecular weight of 493.47 g/mol. Its IUPAC name is 2-[5-[1-[3-(2-hydroxyethyl)-2H-tetrazol-3-ium-5-yl]-3,3-bis[1-(2-hydroxyethyl)tetrazol-5-yl]propyl]tetrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-[1-[3-(2-hydroxyethyl)-2H-tetrazol-3-ium-5-yl]-3,3-bis[1-(2-hydroxyethyl)tetrazol-5-yl]propyl]tetrazol-1-yl]ethanol
PubChem CID59749738
Molecular FormulaC15H25N16O4+
Molecular Weight493.47 g/mol
Exact Mass493.22
IUPAC Name2-[5-[1-[3-(2-hydroxyethyl)-2H-tetrazol-3-ium-5-yl]-3,3-bis[1-(2-hydroxyethyl)tetrazol-5-yl]propyl]tetrazol-1-yl]ethanol
SMILESOCCn1nnnc1C(CC(c1nnnn1CCO)c1nnnn1CCO)c1n[nH][n+](CCO)n1
InChIInChI=1S/C15H24N16O4/c32-5-1-28-13(17-21-25-28)10(12-16-24-31(20-12)4-8-35)9-11(14-18-22-26-29(14)2-6-33)15-19-23-27-30(15)3-7-34/h10-11,32-35H,1-9H2/p+1
InChIKeyJZRIGHJCWBEAET-UHFFFAOYSA-O
XLogP-5.62
TPSA257.17 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.47
LogP ≤ 5-5.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[3-(2-hydroxyethyl)-2H-tetrazol-3-ium-5-yl]-3,3-bis[1-(2-hydroxyethyl)tetrazol-5-yl]propyl]tetrazol-1-yl]ethanol?
The IUPAC name of 2-[5-[1-[3-(2-hydroxyethyl)-2H-tetrazol-3-ium-5-yl]-3,3-bis[1-(2-hydroxyethyl)tetrazol-5-yl]propyl]tetrazol-1-yl]ethanol (CID 59749738) is 2-[5-[1-[3-(2-hydroxyethyl)-2H-tetrazol-3-ium-5-yl]-3,3-bis[1-(2-hydroxyethyl)tetrazol-5-yl]propyl]tetrazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-[1-[3-(2-hydroxyethyl)-2H-tetrazol-3-ium-5-yl]-3,3-bis[1-(2-hydroxyethyl)tetrazol-5-yl]propyl]tetrazol-1-yl]ethanol?
The canonical SMILES for 2-[5-[1-[3-(2-hydroxyethyl)-2H-tetrazol-3-ium-5-yl]-3,3-bis[1-(2-hydroxyethyl)tetrazol-5-yl]propyl]tetrazol-1-yl]ethanol is OCCn1nnnc1C(CC(c1nnnn1CCO)c1nnnn1CCO)c1n[nH][n+](CCO)n1.
What is the InChIKey of 2-[5-[1-[3-(2-hydroxyethyl)-2H-tetrazol-3-ium-5-yl]-3,3-bis[1-(2-hydroxyethyl)tetrazol-5-yl]propyl]tetrazol-1-yl]ethanol?
The InChIKey is JZRIGHJCWBEAET-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H24N16O4/c32-5-1-28-13(17-21-25-28)10(12-16-24-31(20-12)4-8-35)9-11(14-18-22-26-29(14)2-6-33)15-19-23-27-30(15)3-7-34/h10-11,32-35H,1-9H2/p+1.
What are the key properties of 2-[5-[1-[3-(2-hydroxyethyl)-2H-tetrazol-3-ium-5-yl]-3,3-bis[1-(2-hydroxyethyl)tetrazol-5-yl]propyl]tetrazol-1-yl]ethanol?
2-[5-[1-[3-(2-hydroxyethyl)-2H-tetrazol-3-ium-5-yl]-3,3-bis[1-(2-hydroxyethyl)tetrazol-5-yl]propyl]tetrazol-1-yl]ethanol has a molecular weight of 493.47 g/mol, XLogP of -5.62, 14 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[3-(2-hydroxyethyl)-2H-tetrazol-3-ium-5-yl]-3,3-bis[1-(2-hydroxyethyl)tetrazol-5-yl]propyl]tetrazol-1-yl]ethanol is sourced from PubChem (CID 59749738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).