1-[5-[[4-[(2-hexa-1,5-dien-2-ylcyclopropyl)methyl]cyclohexyl]methyl]cyclohepta-1,4,6-trien-1-yl]-2-methyloctan-3-imine

C33H51N — CID 90939664

IUPAC1-[5-[[4-[(2-hexa-1,5-dien-2-ylcyclopropyl)methyl]cyclohexyl]methyl]cyclohepta-1,4,6-trien-1-yl]-2-methyloctan-3-imine
SMILES[H]/N=C(\CCCCC)C(C)CC1=CCC=C(CC2CCC(CC3CC3C(=C)CCC=C)CC2)C=C1
InChIInChI=1S/C33H51N/c1-5-7-9-14-33(34)26(4)21-27-12-10-13-28(16-15-27)22-29-17-19-30(20-18-29)23-31-24-32(31)25(3)11-8-6-2/h6,12-13,15-16,26,29-32,34H,2-3,5,7-11,14,17-24H2,1,4H3/b34-33+
InChIKeyOKDNAYCOVWFVCV-JEIPZWNWSA-N
MW461.78 g/mol
LogP10.17
Rot. Bonds15

About 1-[5-[[4-[(2-hexa-1,5-dien-2-ylcyclopropyl)methyl]cyclohexyl]methyl]cyclohepta-1,4,6-trien-1-yl]-2-methyloctan-3-imine

1-[5-[[4-[(2-hexa-1,5-dien-2-ylcyclopropyl)methyl]cyclohexyl]methyl]cyclohepta-1,4,6-trien-1-yl]-2-methyloctan-3-imine (PubChem CID 90939664) has the molecular formula C33H51N and a molecular weight of 461.78 g/mol. Its IUPAC name is 1-[5-[[4-[(2-hexa-1,5-dien-2-ylcyclopropyl)methyl]cyclohexyl]methyl]cyclohepta-1,4,6-trien-1-yl]-2-methyloctan-3-imine.

Molecular Properties

Compound Name1-[5-[[4-[(2-hexa-1,5-dien-2-ylcyclopropyl)methyl]cyclohexyl]methyl]cyclohepta-1,4,6-trien-1-yl]-2-methyloctan-3-imine
PubChem CID90939664
Molecular FormulaC33H51N
Molecular Weight461.78 g/mol
Exact Mass461.40
IUPAC Name1-[5-[[4-[(2-hexa-1,5-dien-2-ylcyclopropyl)methyl]cyclohexyl]methyl]cyclohepta-1,4,6-trien-1-yl]-2-methyloctan-3-imine
SMILES[H]/N=C(\CCCCC)C(C)CC1=CCC=C(CC2CCC(CC3CC3C(=C)CCC=C)CC2)C=C1
InChIInChI=1S/C33H51N/c1-5-7-9-14-33(34)26(4)21-27-12-10-13-28(16-15-27)22-29-17-19-30(20-18-29)23-31-24-32(31)25(3)11-8-6-2/h6,12-13,15-16,26,29-32,34H,2-3,5,7-11,14,17-24H2,1,4H3/b34-33+
InChIKeyOKDNAYCOVWFVCV-JEIPZWNWSA-N
XLogP10.17
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.78
LogP ≤ 510.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}

Analyze 1-[5-[[4-[(2-hexa-1,5-dien-2-ylcyclopropyl)methyl]cyclohexyl]methyl]cyclohepta-1,4,6-trien-1-yl]-2-methyloctan-3-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-[(2-hexa-1,5-dien-2-ylcyclopropyl)methyl]cyclohexyl]methyl]cyclohepta-1,4,6-trien-1-yl]-2-methyloctan-3-imine?
The IUPAC name of 1-[5-[[4-[(2-hexa-1,5-dien-2-ylcyclopropyl)methyl]cyclohexyl]methyl]cyclohepta-1,4,6-trien-1-yl]-2-methyloctan-3-imine (CID 90939664) is 1-[5-[[4-[(2-hexa-1,5-dien-2-ylcyclopropyl)methyl]cyclohexyl]methyl]cyclohepta-1,4,6-trien-1-yl]-2-methyloctan-3-imine.
What is the SMILES notation for 1-[5-[[4-[(2-hexa-1,5-dien-2-ylcyclopropyl)methyl]cyclohexyl]methyl]cyclohepta-1,4,6-trien-1-yl]-2-methyloctan-3-imine?
The canonical SMILES for 1-[5-[[4-[(2-hexa-1,5-dien-2-ylcyclopropyl)methyl]cyclohexyl]methyl]cyclohepta-1,4,6-trien-1-yl]-2-methyloctan-3-imine is [H]/N=C(\CCCCC)C(C)CC1=CCC=C(CC2CCC(CC3CC3C(=C)CCC=C)CC2)C=C1.
What is the InChIKey of 1-[5-[[4-[(2-hexa-1,5-dien-2-ylcyclopropyl)methyl]cyclohexyl]methyl]cyclohepta-1,4,6-trien-1-yl]-2-methyloctan-3-imine?
The InChIKey is OKDNAYCOVWFVCV-JEIPZWNWSA-N. The full InChI is InChI=1S/C33H51N/c1-5-7-9-14-33(34)26(4)21-27-12-10-13-28(16-15-27)22-29-17-19-30(20-18-29)23-31-24-32(31)25(3)11-8-6-2/h6,12-13,15-16,26,29-32,34H,2-3,5,7-11,14,17-24H2,1,4H3/b34-33+.
What are the key properties of 1-[5-[[4-[(2-hexa-1,5-dien-2-ylcyclopropyl)methyl]cyclohexyl]methyl]cyclohepta-1,4,6-trien-1-yl]-2-methyloctan-3-imine?
1-[5-[[4-[(2-hexa-1,5-dien-2-ylcyclopropyl)methyl]cyclohexyl]methyl]cyclohepta-1,4,6-trien-1-yl]-2-methyloctan-3-imine has a molecular weight of 461.78 g/mol, XLogP of 10.17, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-[(2-hexa-1,5-dien-2-ylcyclopropyl)methyl]cyclohexyl]methyl]cyclohepta-1,4,6-trien-1-yl]-2-methyloctan-3-imine is sourced from PubChem (CID 90939664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).