(3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine

C29H44N4 — CID 142198855

About (3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine

(3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine (PubChem CID 142198855) has the molecular formula C29H44N4 and a molecular weight of 448.70 g/mol. Its IUPAC name is (3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine.

Molecular Properties

• Compound Name: (3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine
• PubChem CID: 142198855
• Molecular Formula: C29H44N4
• Molecular Weight: 448.70 g/mol
• Exact Mass: 448.36
• IUPAC Name: (3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine
• SMILES: C=C/C=C(N=C(C)C)/C(=C(N)\C(C=C)=C\C=C(\C)CC)N1C=CC(CNC(C)(C)C)=CC1C
• InChI: InChI=1S/C29H44N4/c1-11-14-26(32-21(4)5)28(27(30)25(13-3)16-15-22(6)12-2)33-18-17-24(19-23(33)7)20-31-29(8,9)10/h11,13-19,23,31H,1,3,12,20,30H2,2,4-10H3/b22-15-,25-16+,26-14-,28-27-
• InChIKey: HJPUEYXZFFBDHF-KHVGFLIRSA-N
• XLogP: 6.71
• TPSA: 53.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.70
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine?

The IUPAC name of (3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine (CID 142198855) is (3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine.

What is the SMILES notation for (3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine?

The canonical SMILES for (3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine is C=C/C=C(N=C(C)C)/C(=C(N)\C(C=C)=C\C=C(\C)CC)N1C=CC(CNC(C)(C)C)=CC1C.

What is the InChIKey of (3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine?

The InChIKey is HJPUEYXZFFBDHF-KHVGFLIRSA-N. The full InChI is InChI=1S/C29H44N4/c1-11-14-26(32-21(4)5)28(27(30)25(13-3)16-15-22(6)12-2)33-18-17-24(19-23(33)7)20-31-29(8,9)10/h11,13-19,23,31H,1,3,12,20,30H2,2,4-10H3/b22-15-,25-16+,26-14-,28-27-.

What are the key properties of (3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine?

(3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine has a molecular weight of 448.70 g/mol, XLogP of 6.71, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine is sourced from PubChem (CID 142198855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).