N,N-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine

C50H81NOS — CID 165006459

About N,N-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine

N,N-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine (PubChem CID 165006459) has the molecular formula C50H81NOS and a molecular weight of 744.27 g/mol. Its IUPAC name is N,N-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine.

Molecular Properties

• Compound Name: N,N-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
• PubChem CID: 165006459
• Molecular Formula: C50H81NOS
• Molecular Weight: 744.27 g/mol
• Exact Mass: 743.60
• IUPAC Name: N,N-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
• SMILES: C1CCC2CC(C3CCC(N(C4CCC(C5CCC6CCCCC6C5)CC4)C4CCCC5C6CCC7OC8CCCCC8C7C6SC54)CC3)CCC2C1
• InChI: InChI=1S/C50H81NOS/c1-3-10-36-30-38(18-16-32(36)8-1)34-20-24-40(25-21-34)51(41-26-22-35(23-27-41)39-19-17-33-9-2-4-11-37(33)31-39)45-14-7-13-42-43-28-29-47-48(50(43)53-49(42)45)44-12-5-6-15-46(44)52-47/h32-50H,1-31H2
• InChIKey: HHJLAERLZWGRCR-UHFFFAOYSA-N
• XLogP: 13.26
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.27
LogP ≤ 5	13.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N,N-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine?

The IUPAC name of N,N-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine (CID 165006459) is N,N-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine.

What is the SMILES notation for N,N-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine?

The canonical SMILES for N,N-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine is C1CCC2CC(C3CCC(N(C4CCC(C5CCC6CCCCC6C5)CC4)C4CCCC5C6CCC7OC8CCCCC8C7C6SC54)CC3)CCC2C1.

What is the InChIKey of N,N-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine?

The InChIKey is HHJLAERLZWGRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H81NOS/c1-3-10-36-30-38(18-16-32(36)8-1)34-20-24-40(25-21-34)51(41-26-22-35(23-27-41)39-19-17-33-9-2-4-11-37(33)31-39)45-14-7-13-42-43-28-29-47-48(50(43)53-49(42)45)44-12-5-6-15-46(44)52-47/h32-50H,1-31H2.

What are the key properties of N,N-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine?

N,N-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine has a molecular weight of 744.27 g/mol, XLogP of 13.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine is sourced from PubChem (CID 165006459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).