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

C23H38N6O5 — CID 91004172

IUPAC1,3-bis(6-isocyanatohexyl)-1-(1-isocyanatohexylcarbamoyl)urea
SMILESCCCCCC(N=C=O)NC(=O)N(CCCCCCN=C=O)C(=O)NCCCCCCN=C=O
InChIInChI=1S/C23H38N6O5/c1-2-3-8-13-21(27-20-32)28-23(34)29(17-12-7-6-10-15-25-19-31)22(33)26-16-11-5-4-9-14-24-18-30/h21H,2-17H2,1H3,(H,26,33)(H,28,34)
InChIKeyXJDZVOJPEGGMNN-UHFFFAOYSA-N
MW478.59 g/mol
LogP3.74
Rot. Bonds20

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

1,3-bis(6-isocyanatohexyl)-1-(1-isocyanatohexylcarbamoyl)urea (PubChem CID 91004172) has the molecular formula C23H38N6O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is 1,3-bis(6-isocyanatohexyl)-1-(1-isocyanatohexylcarbamoyl)urea.

Molecular Properties

Compound Name1,3-bis(6-isocyanatohexyl)-1-(1-isocyanatohexylcarbamoyl)urea
PubChem CID91004172
Molecular FormulaC23H38N6O5
Molecular Weight478.59 g/mol
Exact Mass478.29
IUPAC Name1,3-bis(6-isocyanatohexyl)-1-(1-isocyanatohexylcarbamoyl)urea
SMILESCCCCCC(N=C=O)NC(=O)N(CCCCCCN=C=O)C(=O)NCCCCCCN=C=O
InChIInChI=1S/C23H38N6O5/c1-2-3-8-13-21(27-20-32)28-23(34)29(17-12-7-6-10-15-25-19-31)22(33)26-16-11-5-4-9-14-24-18-30/h21H,2-17H2,1H3,(H,26,33)(H,28,34)
InChIKeyXJDZVOJPEGGMNN-UHFFFAOYSA-N
XLogP3.74
TPSA149.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.74
H-Bond Donors ≤ 52
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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Related Compounds

1,3-bis(6-cyanohexyl)-1-(6-isocyanatohexylcarbamoyl)urea
CID 88951676
1,3-diheptyl-1-(hexylcarbamoyl)urea
CID 89190547
1-(heptylcarbamoyl)-1-hexyl-3-(7-methyloctyl)urea
CID 123349591
1,3-bis(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)urea;1,3-bis(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea
CID 158686755
3-(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)-1-methylurea
CID 59554658
ethyl N,N'-diheptyl-N-(octadecylcarbamoyl)carbamimidothioate
CID 13083498
N-dodecyl-N-(dodecylcarbamoyl)henicosanamide
CID 54179843
1,3-dibutyl-1-(butylcarbamoyl)urea
CID 101342122
1-isocyanatodotriacontane
CID 87857577
(7S)-1,7-diisocyanatoundecane
CID 89383286
ethyl N-(5-isocyanatopentyl)carbamate
CID 88633869
4-[6-[bis(heptylcarbamoyl)amino]hexylcarbamoyloxy]butyl N-[6-[bis(heptylcarbamoyl)amino]hexyl]carbamate
CID 20789752

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(6-isocyanatohexyl)-1-(1-isocyanatohexylcarbamoyl)urea?
The IUPAC name of 1,3-bis(6-isocyanatohexyl)-1-(1-isocyanatohexylcarbamoyl)urea (CID 91004172) is 1,3-bis(6-isocyanatohexyl)-1-(1-isocyanatohexylcarbamoyl)urea.
What is the SMILES notation for 1,3-bis(6-isocyanatohexyl)-1-(1-isocyanatohexylcarbamoyl)urea?
The canonical SMILES for 1,3-bis(6-isocyanatohexyl)-1-(1-isocyanatohexylcarbamoyl)urea is CCCCCC(N=C=O)NC(=O)N(CCCCCCN=C=O)C(=O)NCCCCCCN=C=O.
What is the InChIKey of 1,3-bis(6-isocyanatohexyl)-1-(1-isocyanatohexylcarbamoyl)urea?
The InChIKey is XJDZVOJPEGGMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O5/c1-2-3-8-13-21(27-20-32)28-23(34)29(17-12-7-6-10-15-25-19-31)22(33)26-16-11-5-4-9-14-24-18-30/h21H,2-17H2,1H3,(H,26,33)(H,28,34).
What are the key properties of 1,3-bis(6-isocyanatohexyl)-1-(1-isocyanatohexylcarbamoyl)urea?
1,3-bis(6-isocyanatohexyl)-1-(1-isocyanatohexylcarbamoyl)urea has a molecular weight of 478.59 g/mol, XLogP of 3.74, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(6-isocyanatohexyl)-1-(1-isocyanatohexylcarbamoyl)urea is sourced from PubChem (CID 91004172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).