1,3-bis(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)urea;1,3-bis(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea

C31H46N12O10 — CID 158686755

IUPAC1,3-bis(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)urea;1,3-bis(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea
SMILESO=C=NCCCCCCNC(=O)N(CCCCCCN=C=O)C(=O)NCCCCCCN=C=O.O=C=NCNC(=O)N(CN=C=O)C(=O)NCN=C=O
InChIInChI=1S/C23H38N6O5.C8H8N6O5/c30-19-24-13-7-1-3-10-16-27-22(33)29(18-12-6-5-9-15-26-21-32)23(34)28-17-11-4-2-8-14-25-20-31;15-4-9-1-12-7(18)14(3-11-6-17)8(19)13-2-10-5-16/h1-18H2,(H,27,33)(H,28,34);1-3H2,(H,12,18)(H,13,19)
InChIKeyIFVJTTNHQIFTCK-UHFFFAOYSA-N
MW746.78 g/mol
LogP1.98
Rot. Bonds27

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

1,3-bis(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)urea;1,3-bis(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea (PubChem CID 158686755) has the molecular formula C31H46N12O10 and a molecular weight of 746.78 g/mol. Its IUPAC name is 1,3-bis(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)urea;1,3-bis(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea.

Molecular Properties

Compound Name1,3-bis(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)urea;1,3-bis(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea
PubChem CID158686755
Molecular FormulaC31H46N12O10
Molecular Weight746.78 g/mol
Exact Mass746.35
IUPAC Name1,3-bis(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)urea;1,3-bis(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea
SMILESO=C=NCCCCCCNC(=O)N(CCCCCCN=C=O)C(=O)NCCCCCCN=C=O.O=C=NCNC(=O)N(CN=C=O)C(=O)NCN=C=O
InChIInChI=1S/C23H38N6O5.C8H8N6O5/c30-19-24-13-7-1-3-10-16-27-22(33)29(18-12-6-5-9-15-26-21-32)23(34)28-17-11-4-2-8-14-25-20-31;15-4-9-1-12-7(18)14(3-11-6-17)8(19)13-2-10-5-16/h1-18H2,(H,27,33)(H,28,34);1-3H2,(H,12,18)(H,13,19)
InChIKeyIFVJTTNHQIFTCK-UHFFFAOYSA-N
XLogP1.98
TPSA299.46 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.78
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)urea;1,3-bis(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea?
The IUPAC name of 1,3-bis(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)urea;1,3-bis(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea (CID 158686755) is 1,3-bis(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)urea;1,3-bis(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea.
What is the SMILES notation for 1,3-bis(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)urea;1,3-bis(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea?
The canonical SMILES for 1,3-bis(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)urea;1,3-bis(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea is O=C=NCCCCCCNC(=O)N(CCCCCCN=C=O)C(=O)NCCCCCCN=C=O.O=C=NCNC(=O)N(CN=C=O)C(=O)NCN=C=O.
What is the InChIKey of 1,3-bis(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)urea;1,3-bis(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea?
The InChIKey is IFVJTTNHQIFTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O5.C8H8N6O5/c30-19-24-13-7-1-3-10-16-27-22(33)29(18-12-6-5-9-15-26-21-32)23(34)28-17-11-4-2-8-14-25-20-31;15-4-9-1-12-7(18)14(3-11-6-17)8(19)13-2-10-5-16/h1-18H2,(H,27,33)(H,28,34);1-3H2,(H,12,18)(H,13,19).
What are the key properties of 1,3-bis(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)urea;1,3-bis(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea?
1,3-bis(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)urea;1,3-bis(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea has a molecular weight of 746.78 g/mol, XLogP of 1.98, 27 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)urea;1,3-bis(isocyanatomethyl)-1-(isocyanatomethylcarbamoyl)urea is sourced from PubChem (CID 158686755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).