4-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-3-(6-isocyanatohexyl)-1,3-diazonan-2-one

C23H34N6O5 — CID 173350131

IUPAC4-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-3-(6-isocyanatohexyl)-1,3-diazonan-2-one
SMILESO=C=NCCCCCCN1C(=O)N(C(=O)N2CCCCCC2N=C=O)CCCCCC1N=C=O
InChIInChI=1S/C23H34N6O5/c30-17-24-13-7-1-2-8-14-27-20(25-18-31)12-6-4-10-16-29(22(27)33)23(34)28-15-9-3-5-11-21(28)26-19-32/h20-21H,1-16H2
InChIKeyDEVXOYDOAMIOOR-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.50
Rot. Bonds9

About 4-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-3-(6-isocyanatohexyl)-1,3-diazonan-2-one

4-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-3-(6-isocyanatohexyl)-1,3-diazonan-2-one (PubChem CID 173350131) has the molecular formula C23H34N6O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 4-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-3-(6-isocyanatohexyl)-1,3-diazonan-2-one.

Molecular Properties

Compound Name4-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-3-(6-isocyanatohexyl)-1,3-diazonan-2-one
PubChem CID173350131
Molecular FormulaC23H34N6O5
Molecular Weight474.56 g/mol
Exact Mass474.26
IUPAC Name4-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-3-(6-isocyanatohexyl)-1,3-diazonan-2-one
SMILESO=C=NCCCCCCN1C(=O)N(C(=O)N2CCCCCC2N=C=O)CCCCCC1N=C=O
InChIInChI=1S/C23H34N6O5/c30-17-24-13-7-1-2-8-14-27-20(25-18-31)12-6-4-10-16-29(22(27)33)23(34)28-15-9-3-5-11-21(28)26-19-32/h20-21H,1-16H2
InChIKeyDEVXOYDOAMIOOR-UHFFFAOYSA-N
XLogP3.50
TPSA132.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.50
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-3-(6-isocyanatohexyl)-1,3-diazonan-2-one?
The IUPAC name of 4-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-3-(6-isocyanatohexyl)-1,3-diazonan-2-one (CID 173350131) is 4-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-3-(6-isocyanatohexyl)-1,3-diazonan-2-one.
What is the SMILES notation for 4-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-3-(6-isocyanatohexyl)-1,3-diazonan-2-one?
The canonical SMILES for 4-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-3-(6-isocyanatohexyl)-1,3-diazonan-2-one is O=C=NCCCCCCN1C(=O)N(C(=O)N2CCCCCC2N=C=O)CCCCCC1N=C=O.
What is the InChIKey of 4-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-3-(6-isocyanatohexyl)-1,3-diazonan-2-one?
The InChIKey is DEVXOYDOAMIOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O5/c30-17-24-13-7-1-2-8-14-27-20(25-18-31)12-6-4-10-16-29(22(27)33)23(34)28-15-9-3-5-11-21(28)26-19-32/h20-21H,1-16H2.
What are the key properties of 4-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-3-(6-isocyanatohexyl)-1,3-diazonan-2-one?
4-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-3-(6-isocyanatohexyl)-1,3-diazonan-2-one has a molecular weight of 474.56 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-3-(6-isocyanatohexyl)-1,3-diazonan-2-one is sourced from PubChem (CID 173350131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).