3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;butane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane

C41H78N4O10 — CID 170852952

IUPAC3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;butane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
SMILESCC1(C)CC(N)CC(C)(CN)C1.O=C(O)CCCCC(=O)O.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.OCCCCCCO.OCCCCO
InChIInChI=1S/C15H22N2O2.C10H22N2.C6H10O4.C6H14O2.C4H10O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;1-9(2)4-8(12)5-10(3,6-9)7-11;7-5(8)3-1-2-4-6(9)10;7-5-3-1-2-4-6-8;5-3-1-2-4-6/h12-15H,1-9H2;8H,4-7,11-12H2,1-3H3;1-4H2,(H,7,8)(H,9,10);7-8H,1-6H2;5-6H,1-4H2
InChIKeyOKLIPAZUQYAOAR-UHFFFAOYSA-N
MW787.09 g/mol
LogP5.65
Rot. Bonds18

About 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;butane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane

3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;butane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane (PubChem CID 170852952) has the molecular formula C41H78N4O10 and a molecular weight of 787.09 g/mol. Its IUPAC name is 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;butane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane.

Molecular Properties

Compound Name3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;butane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
PubChem CID170852952
Molecular FormulaC41H78N4O10
Molecular Weight787.09 g/mol
Exact Mass786.57
IUPAC Name3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;butane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
SMILESCC1(C)CC(N)CC(C)(CN)C1.O=C(O)CCCCC(=O)O.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.OCCCCCCO.OCCCCO
InChIInChI=1S/C15H22N2O2.C10H22N2.C6H10O4.C6H14O2.C4H10O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;1-9(2)4-8(12)5-10(3,6-9)7-11;7-5(8)3-1-2-4-6(9)10;7-5-3-1-2-4-6-8;5-3-1-2-4-6/h12-15H,1-9H2;8H,4-7,11-12H2,1-3H3;1-4H2,(H,7,8)(H,9,10);7-8H,1-6H2;5-6H,1-4H2
InChIKeyOKLIPAZUQYAOAR-UHFFFAOYSA-N
XLogP5.65
TPSA266.42 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500787.09
LogP ≤ 55.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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'}

Analyze 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;butane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;butane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
The IUPAC name of 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;butane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane (CID 170852952) is 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;butane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane.
What is the SMILES notation for 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;butane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
The canonical SMILES for 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;butane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane is CC1(C)CC(N)CC(C)(CN)C1.O=C(O)CCCCC(=O)O.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.OCCCCCCO.OCCCCO.
What is the InChIKey of 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;butane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
The InChIKey is OKLIPAZUQYAOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.C10H22N2.C6H10O4.C6H14O2.C4H10O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;1-9(2)4-8(12)5-10(3,6-9)7-11;7-5(8)3-1-2-4-6(9)10;7-5-3-1-2-4-6-8;5-3-1-2-4-6/h12-15H,1-9H2;8H,4-7,11-12H2,1-3H3;1-4H2,(H,7,8)(H,9,10);7-8H,1-6H2;5-6H,1-4H2.
What are the key properties of 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;butane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?
3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;butane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane has a molecular weight of 787.09 g/mol, XLogP of 5.65, 18 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;butane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane is sourced from PubChem (CID 170852952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).