N-[[(Z)-[(Z,3Z)-4-[1-[(4Z)-3-ethylhexa-1,4-dien-2-yl]piperidin-4-yl]-3-ethylidenehex-4-en-2-ylidene]amino]methyl]butan-1-amine

C26H45N3 — CID 142354965

About N-[[(Z)-[(Z,3Z)-4-[1-[(4Z)-3-ethylhexa-1,4-dien-2-yl]piperidin-4-yl]-3-ethylidenehex-4-en-2-ylidene]amino]methyl]butan-1-amine

N-[[(Z)-[(Z,3Z)-4-[1-[(4Z)-3-ethylhexa-1,4-dien-2-yl]piperidin-4-yl]-3-ethylidenehex-4-en-2-ylidene]amino]methyl]butan-1-amine (PubChem CID 142354965) has the molecular formula C26H45N3 and a molecular weight of 399.67 g/mol. Its IUPAC name is N-[[(Z)-[(Z,3Z)-4-[1-[(4Z)-3-ethylhexa-1,4-dien-2-yl]piperidin-4-yl]-3-ethylidenehex-4-en-2-ylidene]amino]methyl]butan-1-amine.

Molecular Properties

• Compound Name: N-[[(Z)-[(Z,3Z)-4-[1-[(4Z)-3-ethylhexa-1,4-dien-2-yl]piperidin-4-yl]-3-ethylidenehex-4-en-2-ylidene]amino]methyl]butan-1-amine
• PubChem CID: 142354965
• Molecular Formula: C26H45N3
• Molecular Weight: 399.67 g/mol
• Exact Mass: 399.36
• IUPAC Name: N-[[(Z)-[(Z,3Z)-4-[1-[(4Z)-3-ethylhexa-1,4-dien-2-yl]piperidin-4-yl]-3-ethylidenehex-4-en-2-ylidene]amino]methyl]butan-1-amine
• SMILES: C=C(C(/C=C\C)CC)N1CCC(C(=C/C)/C(=C/C)C(/C)=N\CNCCCC)CC1
• InChI: InChI=1S/C26H45N3/c1-8-13-17-27-20-28-21(6)25(11-4)26(12-5)24-15-18-29(19-16-24)22(7)23(10-3)14-9-2/h9,11-12,14,23-24,27H,7-8,10,13,15-20H2,1-6H3/b14-9-,25-11+,26-12-,28-21-
• InChIKey: XDFWEYUVHDQOKU-MKWOGXHZSA-N
• XLogP: 6.52
• TPSA: 27.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.67
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(Z)-[(Z,3Z)-4-[1-[(4Z)-3-ethylhexa-1,4-dien-2-yl]piperidin-4-yl]-3-ethylidenehex-4-en-2-ylidene]amino]methyl]butan-1-amine?

The IUPAC name of N-[[(Z)-[(Z,3Z)-4-[1-[(4Z)-3-ethylhexa-1,4-dien-2-yl]piperidin-4-yl]-3-ethylidenehex-4-en-2-ylidene]amino]methyl]butan-1-amine (CID 142354965) is N-[[(Z)-[(Z,3Z)-4-[1-[(4Z)-3-ethylhexa-1,4-dien-2-yl]piperidin-4-yl]-3-ethylidenehex-4-en-2-ylidene]amino]methyl]butan-1-amine.

What is the SMILES notation for N-[[(Z)-[(Z,3Z)-4-[1-[(4Z)-3-ethylhexa-1,4-dien-2-yl]piperidin-4-yl]-3-ethylidenehex-4-en-2-ylidene]amino]methyl]butan-1-amine?

The canonical SMILES for N-[[(Z)-[(Z,3Z)-4-[1-[(4Z)-3-ethylhexa-1,4-dien-2-yl]piperidin-4-yl]-3-ethylidenehex-4-en-2-ylidene]amino]methyl]butan-1-amine is C=C(C(/C=C\C)CC)N1CCC(C(=C/C)/C(=C/C)C(/C)=N\CNCCCC)CC1.

What is the InChIKey of N-[[(Z)-[(Z,3Z)-4-[1-[(4Z)-3-ethylhexa-1,4-dien-2-yl]piperidin-4-yl]-3-ethylidenehex-4-en-2-ylidene]amino]methyl]butan-1-amine?

The InChIKey is XDFWEYUVHDQOKU-MKWOGXHZSA-N. The full InChI is InChI=1S/C26H45N3/c1-8-13-17-27-20-28-21(6)25(11-4)26(12-5)24-15-18-29(19-16-24)22(7)23(10-3)14-9-2/h9,11-12,14,23-24,27H,7-8,10,13,15-20H2,1-6H3/b14-9-,25-11+,26-12-,28-21-.

What are the key properties of N-[[(Z)-[(Z,3Z)-4-[1-[(4Z)-3-ethylhexa-1,4-dien-2-yl]piperidin-4-yl]-3-ethylidenehex-4-en-2-ylidene]amino]methyl]butan-1-amine?

N-[[(Z)-[(Z,3Z)-4-[1-[(4Z)-3-ethylhexa-1,4-dien-2-yl]piperidin-4-yl]-3-ethylidenehex-4-en-2-ylidene]amino]methyl]butan-1-amine has a molecular weight of 399.67 g/mol, XLogP of 6.52, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(Z)-[(Z,3Z)-4-[1-[(4Z)-3-ethylhexa-1,4-dien-2-yl]piperidin-4-yl]-3-ethylidenehex-4-en-2-ylidene]amino]methyl]butan-1-amine is sourced from PubChem (CID 142354965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).