2-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-N-(6-isocyanatohexyl)azepan-1-ium-1-carboxamide

C23H35N6O5+ — CID 21131226

IUPAC2-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-N-(6-isocyanatohexyl)azepan-1-ium-1-carboxamide
SMILESO=C=NCCCCCCNC(=O)[N+]1(C(=O)N2CCCCCC2N=C=O)CCCCCC1N=C=O
InChIInChI=1S/C23H34N6O5/c30-17-24-13-7-1-2-8-14-25-22(33)29(16-10-4-6-12-21(29)27-19-32)23(34)28-15-9-3-5-11-20(28)26-18-31/h20-21H,1-16H2/p+1
InChIKeyBOKGOEVILDSYAG-UHFFFAOYSA-O
MW475.57 g/mol
LogP3.30
Rot. Bonds9

About 2-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-N-(6-isocyanatohexyl)azepan-1-ium-1-carboxamide

2-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-N-(6-isocyanatohexyl)azepan-1-ium-1-carboxamide (PubChem CID 21131226) has the molecular formula C23H35N6O5+ and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-N-(6-isocyanatohexyl)azepan-1-ium-1-carboxamide.

Molecular Properties

Compound Name2-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-N-(6-isocyanatohexyl)azepan-1-ium-1-carboxamide
PubChem CID21131226
Molecular FormulaC23H35N6O5+
Molecular Weight475.57 g/mol
Exact Mass475.27
IUPAC Name2-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-N-(6-isocyanatohexyl)azepan-1-ium-1-carboxamide
SMILESO=C=NCCCCCCNC(=O)[N+]1(C(=O)N2CCCCCC2N=C=O)CCCCCC1N=C=O
InChIInChI=1S/C23H34N6O5/c30-17-24-13-7-1-2-8-14-25-22(33)29(16-10-4-6-12-21(29)27-19-32)23(34)28-15-9-3-5-11-20(28)26-18-31/h20-21H,1-16H2/p+1
InChIKeyBOKGOEVILDSYAG-UHFFFAOYSA-O
XLogP3.30
TPSA137.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-N-(6-isocyanatohexyl)azepan-1-ium-1-carboxamide?
The IUPAC name of 2-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-N-(6-isocyanatohexyl)azepan-1-ium-1-carboxamide (CID 21131226) is 2-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-N-(6-isocyanatohexyl)azepan-1-ium-1-carboxamide.
What is the SMILES notation for 2-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-N-(6-isocyanatohexyl)azepan-1-ium-1-carboxamide?
The canonical SMILES for 2-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-N-(6-isocyanatohexyl)azepan-1-ium-1-carboxamide is O=C=NCCCCCCNC(=O)[N+]1(C(=O)N2CCCCCC2N=C=O)CCCCCC1N=C=O.
What is the InChIKey of 2-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-N-(6-isocyanatohexyl)azepan-1-ium-1-carboxamide?
The InChIKey is BOKGOEVILDSYAG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H34N6O5/c30-17-24-13-7-1-2-8-14-25-22(33)29(16-10-4-6-12-21(29)27-19-32)23(34)28-15-9-3-5-11-20(28)26-18-31/h20-21H,1-16H2/p+1.
What are the key properties of 2-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-N-(6-isocyanatohexyl)azepan-1-ium-1-carboxamide?
2-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-N-(6-isocyanatohexyl)azepan-1-ium-1-carboxamide has a molecular weight of 475.57 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-N-(6-isocyanatohexyl)azepan-1-ium-1-carboxamide is sourced from PubChem (CID 21131226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).