ethane;(Z)-1-[1-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]piperidin-4-yl]-2-[1-(propan-2-ylideneamino)ethenyl]but-2-en-1-amine;methane

C28H53N3 — CID 143221478

About ethane;(Z)-1-[1-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]piperidin-4-yl]-2-[1-(propan-2-ylideneamino)ethenyl]but-2-en-1-amine;methane

ethane;(Z)-1-[1-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]piperidin-4-yl]-2-[1-(propan-2-ylideneamino)ethenyl]but-2-en-1-amine;methane (PubChem CID 143221478) has the molecular formula C28H53N3 and a molecular weight of 431.75 g/mol. Its IUPAC name is ethane;(Z)-1-[1-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]piperidin-4-yl]-2-[1-(propan-2-ylideneamino)ethenyl]but-2-en-1-amine;methane.

Molecular Properties

• Compound Name: ethane;(Z)-1-[1-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]piperidin-4-yl]-2-[1-(propan-2-ylideneamino)ethenyl]but-2-en-1-amine;methane
• PubChem CID: 143221478
• Molecular Formula: C28H53N3
• Molecular Weight: 431.75 g/mol
• Exact Mass: 431.42
• IUPAC Name: ethane;(Z)-1-[1-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]piperidin-4-yl]-2-[1-(propan-2-ylideneamino)ethenyl]but-2-en-1-amine;methane
• SMILES: C.C=C/C=C\C(=C/C)CCN1CCC(C(N)/C(=C/C)C(=C)N=C(C)C)CC1.CC.CC
• InChI: InChI=1S/C23H37N3.2C2H6.CH4/c1-7-10-11-20(8-2)12-15-26-16-13-21(14-17-26)23(24)22(9-3)19(6)25-18(4)5;2*1-2;/h7-11,21,23H,1,6,12-17,24H2,2-5H3;2*1-2H3;1H4/b11-10-,20-8+,22-9+
• InChIKey: KYRJRNGEEKNPHB-WFOVWYSRSA-N
• XLogP: 7.73
• TPSA: 41.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.75
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 ethane;(Z)-1-[1-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]piperidin-4-yl]-2-[1-(propan-2-ylideneamino)ethenyl]but-2-en-1-amine;methane?

The IUPAC name of ethane;(Z)-1-[1-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]piperidin-4-yl]-2-[1-(propan-2-ylideneamino)ethenyl]but-2-en-1-amine;methane (CID 143221478) is ethane;(Z)-1-[1-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]piperidin-4-yl]-2-[1-(propan-2-ylideneamino)ethenyl]but-2-en-1-amine;methane.

What is the SMILES notation for ethane;(Z)-1-[1-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]piperidin-4-yl]-2-[1-(propan-2-ylideneamino)ethenyl]but-2-en-1-amine;methane?

The canonical SMILES for ethane;(Z)-1-[1-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]piperidin-4-yl]-2-[1-(propan-2-ylideneamino)ethenyl]but-2-en-1-amine;methane is C.C=C/C=C\C(=C/C)CCN1CCC(C(N)/C(=C/C)C(=C)N=C(C)C)CC1.CC.CC.

What is the InChIKey of ethane;(Z)-1-[1-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]piperidin-4-yl]-2-[1-(propan-2-ylideneamino)ethenyl]but-2-en-1-amine;methane?

The InChIKey is KYRJRNGEEKNPHB-WFOVWYSRSA-N. The full InChI is InChI=1S/C23H37N3.2C2H6.CH4/c1-7-10-11-20(8-2)12-15-26-16-13-21(14-17-26)23(24)22(9-3)19(6)25-18(4)5;2*1-2;/h7-11,21,23H,1,6,12-17,24H2,2-5H3;2*1-2H3;1H4/b11-10-,20-8+,22-9+;;;.

What are the key properties of ethane;(Z)-1-[1-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]piperidin-4-yl]-2-[1-(propan-2-ylideneamino)ethenyl]but-2-en-1-amine;methane?

ethane;(Z)-1-[1-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]piperidin-4-yl]-2-[1-(propan-2-ylideneamino)ethenyl]but-2-en-1-amine;methane has a molecular weight of 431.75 g/mol, XLogP of 7.73, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(Z)-1-[1-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]piperidin-4-yl]-2-[1-(propan-2-ylideneamino)ethenyl]but-2-en-1-amine;methane is sourced from PubChem (CID 143221478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).