1,3-bis(6-cyanohexyl)-1-(6-isocyanatohexylcarbamoyl)urea

C23H38N6O3 — CID 88951676

IUPAC1,3-bis(6-cyanohexyl)-1-(6-isocyanatohexylcarbamoyl)urea
SMILESN#CCCCCCCNC(=O)N(CCCCCCC#N)C(=O)NCCCCCCN=C=O
InChIInChI=1S/C23H38N6O3/c24-15-9-3-1-5-12-18-27-22(31)29(20-14-8-2-4-10-16-25)23(32)28-19-13-7-6-11-17-26-21-30/h1-14,17-20H2,(H,27,31)(H,28,32)
InChIKeyRYGAUPLJONANRX-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.55
Rot. Bonds19

About 1,3-bis(6-cyanohexyl)-1-(6-isocyanatohexylcarbamoyl)urea

1,3-bis(6-cyanohexyl)-1-(6-isocyanatohexylcarbamoyl)urea (PubChem CID 88951676) has the molecular formula C23H38N6O3 and a molecular weight of 446.60 g/mol. Its IUPAC name is 1,3-bis(6-cyanohexyl)-1-(6-isocyanatohexylcarbamoyl)urea.

Molecular Properties

Compound Name1,3-bis(6-cyanohexyl)-1-(6-isocyanatohexylcarbamoyl)urea
PubChem CID88951676
Molecular FormulaC23H38N6O3
Molecular Weight446.60 g/mol
Exact Mass446.30
IUPAC Name1,3-bis(6-cyanohexyl)-1-(6-isocyanatohexylcarbamoyl)urea
SMILESN#CCCCCCCNC(=O)N(CCCCCCC#N)C(=O)NCCCCCCN=C=O
InChIInChI=1S/C23H38N6O3/c24-15-9-3-1-5-12-18-27-22(31)29(20-14-8-2-4-10-16-25)23(32)28-19-13-7-6-11-17-26-21-30/h1-14,17-20H2,(H,27,31)(H,28,32)
InChIKeyRYGAUPLJONANRX-UHFFFAOYSA-N
XLogP4.55
TPSA138.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1,3-bis(6-cyanohexyl)-1-(6-isocyanatohexylcarbamoyl)urea?
The IUPAC name of 1,3-bis(6-cyanohexyl)-1-(6-isocyanatohexylcarbamoyl)urea (CID 88951676) is 1,3-bis(6-cyanohexyl)-1-(6-isocyanatohexylcarbamoyl)urea.
What is the SMILES notation for 1,3-bis(6-cyanohexyl)-1-(6-isocyanatohexylcarbamoyl)urea?
The canonical SMILES for 1,3-bis(6-cyanohexyl)-1-(6-isocyanatohexylcarbamoyl)urea is N#CCCCCCCNC(=O)N(CCCCCCC#N)C(=O)NCCCCCCN=C=O.
What is the InChIKey of 1,3-bis(6-cyanohexyl)-1-(6-isocyanatohexylcarbamoyl)urea?
The InChIKey is RYGAUPLJONANRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O3/c24-15-9-3-1-5-12-18-27-22(31)29(20-14-8-2-4-10-16-25)23(32)28-19-13-7-6-11-17-26-21-30/h1-14,17-20H2,(H,27,31)(H,28,32).
What are the key properties of 1,3-bis(6-cyanohexyl)-1-(6-isocyanatohexylcarbamoyl)urea?
1,3-bis(6-cyanohexyl)-1-(6-isocyanatohexylcarbamoyl)urea has a molecular weight of 446.60 g/mol, XLogP of 4.55, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(6-cyanohexyl)-1-(6-isocyanatohexylcarbamoyl)urea is sourced from PubChem (CID 88951676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).