(Z)-2-[[3-ethyl-5-[4-[4-(1-pyrrolidin-1-ylethenyl)heptyl]cyclohexa-1,5-dien-1-yl]pentyl]iminomethyl]but-1-en-1-amine

C31H53N3 — CID 126662979

About (Z)-2-[[3-ethyl-5-[4-[4-(1-pyrrolidin-1-ylethenyl)heptyl]cyclohexa-1,5-dien-1-yl]pentyl]iminomethyl]but-1-en-1-amine

(Z)-2-[[3-ethyl-5-[4-[4-(1-pyrrolidin-1-ylethenyl)heptyl]cyclohexa-1,5-dien-1-yl]pentyl]iminomethyl]but-1-en-1-amine (PubChem CID 126662979) has the molecular formula C31H53N3 and a molecular weight of 467.79 g/mol. Its IUPAC name is (Z)-2-[[3-ethyl-5-[4-[4-(1-pyrrolidin-1-ylethenyl)heptyl]cyclohexa-1,5-dien-1-yl]pentyl]iminomethyl]but-1-en-1-amine.

Molecular Properties

• Compound Name: (Z)-2-[[3-ethyl-5-[4-[4-(1-pyrrolidin-1-ylethenyl)heptyl]cyclohexa-1,5-dien-1-yl]pentyl]iminomethyl]but-1-en-1-amine
• PubChem CID: 126662979
• Molecular Formula: C31H53N3
• Molecular Weight: 467.79 g/mol
• Exact Mass: 467.42
• IUPAC Name: (Z)-2-[[3-ethyl-5-[4-[4-(1-pyrrolidin-1-ylethenyl)heptyl]cyclohexa-1,5-dien-1-yl]pentyl]iminomethyl]but-1-en-1-amine
• SMILES: C=C(C(CCC)CCCC1C=CC(CCC(CC)CC/N=C/C(=C\N)CC)=CC1)N1CCCC1
• InChI: InChI=1S/C31H53N3/c1-5-11-31(26(4)34-22-8-9-23-34)13-10-12-29-16-18-30(19-17-29)15-14-27(6-2)20-21-33-25-28(7-3)24-32/h16,18-19,24-25,27,29,31H,4-15,17,20-23,32H2,1-3H3/b28-24-,33-25+
• InChIKey: ROQIFNUFROHQPR-ZUKKGOPOSA-N
• XLogP: 8.20
• TPSA: 41.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.79
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[3-ethyl-5-[4-[4-(1-pyrrolidin-1-ylethenyl)heptyl]cyclohexa-1,5-dien-1-yl]pentyl]iminomethyl]but-1-en-1-amine?

The IUPAC name of (Z)-2-[[3-ethyl-5-[4-[4-(1-pyrrolidin-1-ylethenyl)heptyl]cyclohexa-1,5-dien-1-yl]pentyl]iminomethyl]but-1-en-1-amine (CID 126662979) is (Z)-2-[[3-ethyl-5-[4-[4-(1-pyrrolidin-1-ylethenyl)heptyl]cyclohexa-1,5-dien-1-yl]pentyl]iminomethyl]but-1-en-1-amine.

What is the SMILES notation for (Z)-2-[[3-ethyl-5-[4-[4-(1-pyrrolidin-1-ylethenyl)heptyl]cyclohexa-1,5-dien-1-yl]pentyl]iminomethyl]but-1-en-1-amine?

The canonical SMILES for (Z)-2-[[3-ethyl-5-[4-[4-(1-pyrrolidin-1-ylethenyl)heptyl]cyclohexa-1,5-dien-1-yl]pentyl]iminomethyl]but-1-en-1-amine is C=C(C(CCC)CCCC1C=CC(CCC(CC)CC/N=C/C(=C\N)CC)=CC1)N1CCCC1.

What is the InChIKey of (Z)-2-[[3-ethyl-5-[4-[4-(1-pyrrolidin-1-ylethenyl)heptyl]cyclohexa-1,5-dien-1-yl]pentyl]iminomethyl]but-1-en-1-amine?

The InChIKey is ROQIFNUFROHQPR-ZUKKGOPOSA-N. The full InChI is InChI=1S/C31H53N3/c1-5-11-31(26(4)34-22-8-9-23-34)13-10-12-29-16-18-30(19-17-29)15-14-27(6-2)20-21-33-25-28(7-3)24-32/h16,18-19,24-25,27,29,31H,4-15,17,20-23,32H2,1-3H3/b28-24-,33-25+.

What are the key properties of (Z)-2-[[3-ethyl-5-[4-[4-(1-pyrrolidin-1-ylethenyl)heptyl]cyclohexa-1,5-dien-1-yl]pentyl]iminomethyl]but-1-en-1-amine?

(Z)-2-[[3-ethyl-5-[4-[4-(1-pyrrolidin-1-ylethenyl)heptyl]cyclohexa-1,5-dien-1-yl]pentyl]iminomethyl]but-1-en-1-amine has a molecular weight of 467.79 g/mol, XLogP of 8.20, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[[3-ethyl-5-[4-[4-(1-pyrrolidin-1-ylethenyl)heptyl]cyclohexa-1,5-dien-1-yl]pentyl]iminomethyl]but-1-en-1-amine is sourced from PubChem (CID 126662979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).