(Z)-1-N'-(4-tert-butylcyclohex-2-en-1-yl)-1-N'-[(1S)-6-tert-butyl-6-ethenyl-4-propan-2-ylcyclohex-3-en-1-yl]ethene-1,1,2-triamine

C27H47N3 — CID 118616910

About (Z)-1-N'-(4-tert-butylcyclohex-2-en-1-yl)-1-N'-[(1S)-6-tert-butyl-6-ethenyl-4-propan-2-ylcyclohex-3-en-1-yl]ethene-1,1,2-triamine

(Z)-1-N'-(4-tert-butylcyclohex-2-en-1-yl)-1-N'-[(1S)-6-tert-butyl-6-ethenyl-4-propan-2-ylcyclohex-3-en-1-yl]ethene-1,1,2-triamine (PubChem CID 118616910) has the molecular formula C27H47N3 and a molecular weight of 413.69 g/mol. Its IUPAC name is (Z)-1-N'-(4-tert-butylcyclohex-2-en-1-yl)-1-N'-[(1S)-6-tert-butyl-6-ethenyl-4-propan-2-ylcyclohex-3-en-1-yl]ethene-1,1,2-triamine.

Molecular Properties

• Compound Name: (Z)-1-N'-(4-tert-butylcyclohex-2-en-1-yl)-1-N'-[(1S)-6-tert-butyl-6-ethenyl-4-propan-2-ylcyclohex-3-en-1-yl]ethene-1,1,2-triamine
• PubChem CID: 118616910
• Molecular Formula: C27H47N3
• Molecular Weight: 413.69 g/mol
• Exact Mass: 413.38
• IUPAC Name: (Z)-1-N'-(4-tert-butylcyclohex-2-en-1-yl)-1-N'-[(1S)-6-tert-butyl-6-ethenyl-4-propan-2-ylcyclohex-3-en-1-yl]ethene-1,1,2-triamine
• SMILES: C=CC1(C(C)(C)C)CC(C(C)C)=CC[C@@H]1N(/C(N)=C\N)C1C=CC(C(C)(C)C)CC1
• InChI: InChI=1S/C27H47N3/c1-10-27(26(7,8)9)17-20(19(2)3)11-16-23(27)30(24(29)18-28)22-14-12-21(13-15-22)25(4,5)6/h10-12,14,18-19,21-23H,1,13,15-17,28-29H2,2-9H3/b24-18-/t21?,22?,23-,27?/m0/s1
• InChIKey: CEINXYUGUGCRQI-PNURSRLKSA-N
• XLogP: 6.35
• TPSA: 55.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.69
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-N'-(4-tert-butylcyclohex-2-en-1-yl)-1-N'-[(1S)-6-tert-butyl-6-ethenyl-4-propan-2-ylcyclohex-3-en-1-yl]ethene-1,1,2-triamine?

The IUPAC name of (Z)-1-N'-(4-tert-butylcyclohex-2-en-1-yl)-1-N'-[(1S)-6-tert-butyl-6-ethenyl-4-propan-2-ylcyclohex-3-en-1-yl]ethene-1,1,2-triamine (CID 118616910) is (Z)-1-N'-(4-tert-butylcyclohex-2-en-1-yl)-1-N'-[(1S)-6-tert-butyl-6-ethenyl-4-propan-2-ylcyclohex-3-en-1-yl]ethene-1,1,2-triamine.

What is the SMILES notation for (Z)-1-N'-(4-tert-butylcyclohex-2-en-1-yl)-1-N'-[(1S)-6-tert-butyl-6-ethenyl-4-propan-2-ylcyclohex-3-en-1-yl]ethene-1,1,2-triamine?

The canonical SMILES for (Z)-1-N'-(4-tert-butylcyclohex-2-en-1-yl)-1-N'-[(1S)-6-tert-butyl-6-ethenyl-4-propan-2-ylcyclohex-3-en-1-yl]ethene-1,1,2-triamine is C=CC1(C(C)(C)C)CC(C(C)C)=CC[C@@H]1N(/C(N)=C\N)C1C=CC(C(C)(C)C)CC1.

What is the InChIKey of (Z)-1-N'-(4-tert-butylcyclohex-2-en-1-yl)-1-N'-[(1S)-6-tert-butyl-6-ethenyl-4-propan-2-ylcyclohex-3-en-1-yl]ethene-1,1,2-triamine?

The InChIKey is CEINXYUGUGCRQI-PNURSRLKSA-N. The full InChI is InChI=1S/C27H47N3/c1-10-27(26(7,8)9)17-20(19(2)3)11-16-23(27)30(24(29)18-28)22-14-12-21(13-15-22)25(4,5)6/h10-12,14,18-19,21-23H,1,13,15-17,28-29H2,2-9H3/b24-18-/t21?,22?,23-,27?/m0/s1.

What are the key properties of (Z)-1-N'-(4-tert-butylcyclohex-2-en-1-yl)-1-N'-[(1S)-6-tert-butyl-6-ethenyl-4-propan-2-ylcyclohex-3-en-1-yl]ethene-1,1,2-triamine?

(Z)-1-N'-(4-tert-butylcyclohex-2-en-1-yl)-1-N'-[(1S)-6-tert-butyl-6-ethenyl-4-propan-2-ylcyclohex-3-en-1-yl]ethene-1,1,2-triamine has a molecular weight of 413.69 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-N'-(4-tert-butylcyclohex-2-en-1-yl)-1-N'-[(1S)-6-tert-butyl-6-ethenyl-4-propan-2-ylcyclohex-3-en-1-yl]ethene-1,1,2-triamine is sourced from PubChem (CID 118616910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).