butane-1,4-diol;N,N-diethylethanamine;dimethyl carbonate;ethane-1,2-diamine;hexane-1,6-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane

C41H85N5O13 — CID 170852603

About butane-1,4-diol;N,N-diethylethanamine;dimethyl carbonate;ethane-1,2-diamine;hexane-1,6-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane

butane-1,4-diol;N,N-diethylethanamine;dimethyl carbonate;ethane-1,2-diamine;hexane-1,6-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane (PubChem CID 170852603) has the molecular formula C41H85N5O13 and a molecular weight of 856.15 g/mol. Its IUPAC name is butane-1,4-diol;N,N-diethylethanamine;dimethyl carbonate;ethane-1,2-diamine;hexane-1,6-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane.

Molecular Properties

• Compound Name: butane-1,4-diol;N,N-diethylethanamine;dimethyl carbonate;ethane-1,2-diamine;hexane-1,6-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
• PubChem CID: 170852603
• Molecular Formula: C41H85N5O13
• Molecular Weight: 856.15 g/mol
• Exact Mass: 855.61
• IUPAC Name: butane-1,4-diol;N,N-diethylethanamine;dimethyl carbonate;ethane-1,2-diamine;hexane-1,6-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
• SMILES: CC(CO)(CO)C(=O)O.CCN(CC)CC.COC(=O)OC.NCCN.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.OCCCCCCO.OCCCCO
• InChI: InChI=1S/C15H22N2O2.C6H15N.C6H14O2.C5H10O4.C4H10O2.C3H6O3.C2H8N2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;1-4-7(5-2)6-3;7-5-3-1-2-4-6-8;1-5(2-6,3-7)4(8)9;5-3-1-2-4-6;1-5-3(4)6-2;3-1-2-4/h12-15H,1-9H2;4-6H2,1-3H3;7-8H,1-6H2;6-7H,2-3H2,1H3,(H,8,9);5-6H,1-4H2;1-2H3;1-4H2
• InChIKey: RERJCPOSKZOLNL-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 308.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.15
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;N,N-diethylethanamine;dimethyl carbonate;ethane-1,2-diamine;hexane-1,6-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?

The IUPAC name of butane-1,4-diol;N,N-diethylethanamine;dimethyl carbonate;ethane-1,2-diamine;hexane-1,6-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane (CID 170852603) is butane-1,4-diol;N,N-diethylethanamine;dimethyl carbonate;ethane-1,2-diamine;hexane-1,6-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane.

What is the SMILES notation for butane-1,4-diol;N,N-diethylethanamine;dimethyl carbonate;ethane-1,2-diamine;hexane-1,6-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?

The canonical SMILES for butane-1,4-diol;N,N-diethylethanamine;dimethyl carbonate;ethane-1,2-diamine;hexane-1,6-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane is CC(CO)(CO)C(=O)O.CCN(CC)CC.COC(=O)OC.NCCN.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.OCCCCCCO.OCCCCO.

What is the InChIKey of butane-1,4-diol;N,N-diethylethanamine;dimethyl carbonate;ethane-1,2-diamine;hexane-1,6-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?

The InChIKey is RERJCPOSKZOLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.C6H15N.C6H14O2.C5H10O4.C4H10O2.C3H6O3.C2H8N2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;1-4-7(5-2)6-3;7-5-3-1-2-4-6-8;1-5(2-6,3-7)4(8)9;5-3-1-2-4-6;1-5-3(4)6-2;3-1-2-4/h12-15H,1-9H2;4-6H2,1-3H3;7-8H,1-6H2;6-7H,2-3H2,1H3,(H,8,9);5-6H,1-4H2;1-2H3;1-4H2.

What are the key properties of butane-1,4-diol;N,N-diethylethanamine;dimethyl carbonate;ethane-1,2-diamine;hexane-1,6-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane?

butane-1,4-diol;N,N-diethylethanamine;dimethyl carbonate;ethane-1,2-diamine;hexane-1,6-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane has a molecular weight of 856.15 g/mol, XLogP of 3.16, 19 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for butane-1,4-diol;N,N-diethylethanamine;dimethyl carbonate;ethane-1,2-diamine;hexane-1,6-diol;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane is sourced from PubChem (CID 170852603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).