N-cyclohexyl-4-(4-methylcyclohexyl)-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine

C43H71NOS — CID 164986063

About N-cyclohexyl-4-(4-methylcyclohexyl)-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine

N-cyclohexyl-4-(4-methylcyclohexyl)-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine (PubChem CID 164986063) has the molecular formula C43H71NOS and a molecular weight of 650.11 g/mol. Its IUPAC name is N-cyclohexyl-4-(4-methylcyclohexyl)-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine.

Molecular Properties

• Compound Name: N-cyclohexyl-4-(4-methylcyclohexyl)-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine
• PubChem CID: 164986063
• Molecular Formula: C43H71NOS
• Molecular Weight: 650.11 g/mol
• Exact Mass: 649.53
• IUPAC Name: N-cyclohexyl-4-(4-methylcyclohexyl)-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine
• SMILES: CC1CCC(C2CCC(N(C3CCCCC3)C3CCC(C4CCCC5C6CCC7SC8CCCCC8C7C6OC45)CC3)CC2)CC1
• InChI: InChI=1S/C43H71NOS/c1-28-14-16-29(17-15-28)30-18-22-33(23-19-30)44(32-8-3-2-4-9-32)34-24-20-31(21-25-34)35-11-7-12-36-37-26-27-40-41(43(37)45-42(35)36)38-10-5-6-13-39(38)46-40/h28-43H,2-27H2,1H3
• InChIKey: NNMMLUXBXWRKOK-UHFFFAOYSA-N
• XLogP: 11.45
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.11
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-(4-methylcyclohexyl)-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine?

The IUPAC name of N-cyclohexyl-4-(4-methylcyclohexyl)-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine (CID 164986063) is N-cyclohexyl-4-(4-methylcyclohexyl)-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine.

What is the SMILES notation for N-cyclohexyl-4-(4-methylcyclohexyl)-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine?

The canonical SMILES for N-cyclohexyl-4-(4-methylcyclohexyl)-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine is CC1CCC(C2CCC(N(C3CCCCC3)C3CCC(C4CCCC5C6CCC7SC8CCCCC8C7C6OC45)CC3)CC2)CC1.

What is the InChIKey of N-cyclohexyl-4-(4-methylcyclohexyl)-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine?

The InChIKey is NNMMLUXBXWRKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H71NOS/c1-28-14-16-29(17-15-28)30-18-22-33(23-19-30)44(32-8-3-2-4-9-32)34-24-20-31(21-25-34)35-11-7-12-36-37-26-27-40-41(43(37)45-42(35)36)38-10-5-6-13-39(38)46-40/h28-43H,2-27H2,1H3.

What are the key properties of N-cyclohexyl-4-(4-methylcyclohexyl)-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine?

N-cyclohexyl-4-(4-methylcyclohexyl)-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine has a molecular weight of 650.11 g/mol, XLogP of 11.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-4-(4-methylcyclohexyl)-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine is sourced from PubChem (CID 164986063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).