3-N,3-N,6-N,6-N-tetracyclohexyl-9-(2-cyclohexyl-1,3-diazinan-5-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole-3,6-diamine

C46H81N5 — CID 140888740

About 3-N,3-N,6-N,6-N-tetracyclohexyl-9-(2-cyclohexyl-1,3-diazinan-5-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole-3,6-diamine

3-N,3-N,6-N,6-N-tetracyclohexyl-9-(2-cyclohexyl-1,3-diazinan-5-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole-3,6-diamine (PubChem CID 140888740) has the molecular formula C46H81N5 and a molecular weight of 704.19 g/mol. Its IUPAC name is 3-N,3-N,6-N,6-N-tetracyclohexyl-9-(2-cyclohexyl-1,3-diazinan-5-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole-3,6-diamine.

Molecular Properties

• Compound Name: 3-N,3-N,6-N,6-N-tetracyclohexyl-9-(2-cyclohexyl-1,3-diazinan-5-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole-3,6-diamine
• PubChem CID: 140888740
• Molecular Formula: C46H81N5
• Molecular Weight: 704.19 g/mol
• Exact Mass: 703.65
• IUPAC Name: 3-N,3-N,6-N,6-N-tetracyclohexyl-9-(2-cyclohexyl-1,3-diazinan-5-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole-3,6-diamine
• SMILES: C1CCC(C2NCC(N3C4CCC(N(C5CCCCC5)C5CCCCC5)CC4C4CC(N(C5CCCCC5)C5CCCCC5)CCC43)CN2)CC1
• InChI: InChI=1S/C46H81N5/c1-6-16-34(17-7-1)46-47-32-41(33-48-46)51-44-28-26-39(49(35-18-8-2-9-19-35)36-20-10-3-11-21-36)30-42(44)43-31-40(27-29-45(43)51)50(37-22-12-4-13-23-37)38-24-14-5-15-25-38/h34-48H,1-33H2
• InChIKey: ORTSMIWVEKNIBD-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 33.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.19
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N,6-N,6-N-tetracyclohexyl-9-(2-cyclohexyl-1,3-diazinan-5-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole-3,6-diamine?

The IUPAC name of 3-N,3-N,6-N,6-N-tetracyclohexyl-9-(2-cyclohexyl-1,3-diazinan-5-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole-3,6-diamine (CID 140888740) is 3-N,3-N,6-N,6-N-tetracyclohexyl-9-(2-cyclohexyl-1,3-diazinan-5-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole-3,6-diamine.

What is the SMILES notation for 3-N,3-N,6-N,6-N-tetracyclohexyl-9-(2-cyclohexyl-1,3-diazinan-5-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole-3,6-diamine?

The canonical SMILES for 3-N,3-N,6-N,6-N-tetracyclohexyl-9-(2-cyclohexyl-1,3-diazinan-5-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole-3,6-diamine is C1CCC(C2NCC(N3C4CCC(N(C5CCCCC5)C5CCCCC5)CC4C4CC(N(C5CCCCC5)C5CCCCC5)CCC43)CN2)CC1.

What is the InChIKey of 3-N,3-N,6-N,6-N-tetracyclohexyl-9-(2-cyclohexyl-1,3-diazinan-5-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole-3,6-diamine?

The InChIKey is ORTSMIWVEKNIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H81N5/c1-6-16-34(17-7-1)46-47-32-41(33-48-46)51-44-28-26-39(49(35-18-8-2-9-19-35)36-20-10-3-11-21-36)30-42(44)43-31-40(27-29-45(43)51)50(37-22-12-4-13-23-37)38-24-14-5-15-25-38/h34-48H,1-33H2.

What are the key properties of 3-N,3-N,6-N,6-N-tetracyclohexyl-9-(2-cyclohexyl-1,3-diazinan-5-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole-3,6-diamine?

3-N,3-N,6-N,6-N-tetracyclohexyl-9-(2-cyclohexyl-1,3-diazinan-5-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole-3,6-diamine has a molecular weight of 704.19 g/mol, XLogP of 9.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,3-N,6-N,6-N-tetracyclohexyl-9-(2-cyclohexyl-1,3-diazinan-5-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole-3,6-diamine is sourced from PubChem (CID 140888740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).