N-ethyl-6-[6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-3-methyl-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]heptan-1-amine

C29H46N2 — CID 135228935

About N-ethyl-6-[6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-3-methyl-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]heptan-1-amine

N-ethyl-6-[6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-3-methyl-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]heptan-1-amine (PubChem CID 135228935) has the molecular formula C29H46N2 and a molecular weight of 422.70 g/mol. Its IUPAC name is N-ethyl-6-[6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-3-methyl-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]heptan-1-amine.

Molecular Properties

• Compound Name: N-ethyl-6-[6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-3-methyl-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]heptan-1-amine
• PubChem CID: 135228935
• Molecular Formula: C29H46N2
• Molecular Weight: 422.70 g/mol
• Exact Mass: 422.37
• IUPAC Name: N-ethyl-6-[6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-3-methyl-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]heptan-1-amine
• SMILES: C=C(/C(C)=C/C=C\C)N(CC)CCC(C)CCC(C)C1C=CC=CC1/C(C)=C/N=C/C
• InChI: InChI=1S/C29H46N2/c1-9-12-15-24(5)27(8)31(11-3)21-20-23(4)18-19-25(6)28-16-13-14-17-29(28)26(7)22-30-10-2/h9-10,12-17,22-23,25,28-29H,8,11,18-21H2,1-7H3/b12-9-,24-15+,26-22+,30-10+
• InChIKey: OIQXPMZUZVBUDW-WETQHDIBSA-N
• XLogP: 8.14
• TPSA: 15.60 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.70
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 N-ethyl-6-[6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-3-methyl-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]heptan-1-amine?

The IUPAC name of N-ethyl-6-[6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-3-methyl-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]heptan-1-amine (CID 135228935) is N-ethyl-6-[6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-3-methyl-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]heptan-1-amine.

What is the SMILES notation for N-ethyl-6-[6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-3-methyl-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]heptan-1-amine?

The canonical SMILES for N-ethyl-6-[6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-3-methyl-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]heptan-1-amine is C=C(/C(C)=C/C=C\C)N(CC)CCC(C)CCC(C)C1C=CC=CC1/C(C)=C/N=C/C.

What is the InChIKey of N-ethyl-6-[6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-3-methyl-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]heptan-1-amine?

The InChIKey is OIQXPMZUZVBUDW-WETQHDIBSA-N. The full InChI is InChI=1S/C29H46N2/c1-9-12-15-24(5)27(8)31(11-3)21-20-23(4)18-19-25(6)28-16-13-14-17-29(28)26(7)22-30-10-2/h9-10,12-17,22-23,25,28-29H,8,11,18-21H2,1-7H3/b12-9-,24-15+,26-22+,30-10+.

What are the key properties of N-ethyl-6-[6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-3-methyl-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]heptan-1-amine?

N-ethyl-6-[6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-3-methyl-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]heptan-1-amine has a molecular weight of 422.70 g/mol, XLogP of 8.14, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-6-[6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-3-methyl-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]heptan-1-amine is sourced from PubChem (CID 135228935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).