1,4-diisocyanatobutane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane

C21H30N4O4 — CID 18364467

IUPAC1,4-diisocyanatobutane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
SMILESO=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.O=C=NCCCCN=C=O
InChIInChI=1S/C15H22N2O2.C6H8N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;9-5-7-3-1-2-4-8-6-10/h12-15H,1-9H2;1-4H2
InChIKeySBBWFQIYEXHDIG-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.60
Rot. Bonds9

About 1,4-diisocyanatobutane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane

1,4-diisocyanatobutane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane (PubChem CID 18364467) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 1,4-diisocyanatobutane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane.

Molecular Properties

Compound Name1,4-diisocyanatobutane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
PubChem CID18364467
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name1,4-diisocyanatobutane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
SMILESO=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.O=C=NCCCCN=C=O
InChIInChI=1S/C15H22N2O2.C6H8N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;9-5-7-3-1-2-4-8-6-10/h12-15H,1-9H2;1-4H2
InChIKeySBBWFQIYEXHDIG-UHFFFAOYSA-N
XLogP3.60
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.60
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 1,4-diisocyanatobutane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
The IUPAC name of 1,4-diisocyanatobutane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane (CID 18364467) is 1,4-diisocyanatobutane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane.
What is the SMILES notation for 1,4-diisocyanatobutane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
The canonical SMILES for 1,4-diisocyanatobutane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane is O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.O=C=NCCCCN=C=O.
What is the InChIKey of 1,4-diisocyanatobutane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
The InChIKey is SBBWFQIYEXHDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.C6H8N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;9-5-7-3-1-2-4-8-6-10/h12-15H,1-9H2;1-4H2.
What are the key properties of 1,4-diisocyanatobutane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
1,4-diisocyanatobutane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane has a molecular weight of 402.50 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diisocyanatobutane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane is sourced from PubChem (CID 18364467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).