5-cyclohepta-1,4,6-trien-1-yl-N-ethyl-3-[(5E,6Z)-5-ethylidene-7,9-dimethyl-4-methylidenedeca-6,9-dienyl]-3-propylcyclohexan-1-amine

C33H51N — CID 129019035

IUPAC5-cyclohepta-1,4,6-trien-1-yl-N-ethyl-3-[(5E,6Z)-5-ethylidene-7,9-dimethyl-4-methylidenedeca-6,9-dienyl]-3-propylcyclohexan-1-amine
SMILESC=C(C)C/C(C)=C\C(=C/C)C(=C)CCCC1(CCC)CC(NCC)CC(C2=CCC=CC=C2)C1
InChIInChI=1S/C33H51N/c1-8-19-33(20-15-16-28(7)29(9-2)22-27(6)21-26(4)5)24-31(23-32(25-33)34-10-3)30-17-13-11-12-14-18-30/h9,11-13,17-18,22,31-32,34H,4,7-8,10,14-16,19-21,23-25H2,1-3,5-6H3/b27-22-,29-9+
InChIKeyVNDOJCSBOAMBRE-XXDSKVFBSA-N
MW461.78 g/mol
LogP9.58
Rot. Bonds13

About 5-cyclohepta-1,4,6-trien-1-yl-N-ethyl-3-[(5E,6Z)-5-ethylidene-7,9-dimethyl-4-methylidenedeca-6,9-dienyl]-3-propylcyclohexan-1-amine

5-cyclohepta-1,4,6-trien-1-yl-N-ethyl-3-[(5E,6Z)-5-ethylidene-7,9-dimethyl-4-methylidenedeca-6,9-dienyl]-3-propylcyclohexan-1-amine (PubChem CID 129019035) has the molecular formula C33H51N and a molecular weight of 461.78 g/mol. Its IUPAC name is 5-cyclohepta-1,4,6-trien-1-yl-N-ethyl-3-[(5E,6Z)-5-ethylidene-7,9-dimethyl-4-methylidenedeca-6,9-dienyl]-3-propylcyclohexan-1-amine.

Molecular Properties

Compound Name5-cyclohepta-1,4,6-trien-1-yl-N-ethyl-3-[(5E,6Z)-5-ethylidene-7,9-dimethyl-4-methylidenedeca-6,9-dienyl]-3-propylcyclohexan-1-amine
PubChem CID129019035
Molecular FormulaC33H51N
Molecular Weight461.78 g/mol
Exact Mass461.40
IUPAC Name5-cyclohepta-1,4,6-trien-1-yl-N-ethyl-3-[(5E,6Z)-5-ethylidene-7,9-dimethyl-4-methylidenedeca-6,9-dienyl]-3-propylcyclohexan-1-amine
SMILESC=C(C)C/C(C)=C\C(=C/C)C(=C)CCCC1(CCC)CC(NCC)CC(C2=CCC=CC=C2)C1
InChIInChI=1S/C33H51N/c1-8-19-33(20-15-16-28(7)29(9-2)22-27(6)21-26(4)5)24-31(23-32(25-33)34-10-3)30-17-13-11-12-14-18-30/h9,11-13,17-18,22,31-32,34H,4,7-8,10,14-16,19-21,23-25H2,1-3,5-6H3/b27-22-,29-9+
InChIKeyVNDOJCSBOAMBRE-XXDSKVFBSA-N
XLogP9.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.78
LogP ≤ 59.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohepta-1,4,6-trien-1-yl-N-ethyl-3-[(5E,6Z)-5-ethylidene-7,9-dimethyl-4-methylidenedeca-6,9-dienyl]-3-propylcyclohexan-1-amine?
The IUPAC name of 5-cyclohepta-1,4,6-trien-1-yl-N-ethyl-3-[(5E,6Z)-5-ethylidene-7,9-dimethyl-4-methylidenedeca-6,9-dienyl]-3-propylcyclohexan-1-amine (CID 129019035) is 5-cyclohepta-1,4,6-trien-1-yl-N-ethyl-3-[(5E,6Z)-5-ethylidene-7,9-dimethyl-4-methylidenedeca-6,9-dienyl]-3-propylcyclohexan-1-amine.
What is the SMILES notation for 5-cyclohepta-1,4,6-trien-1-yl-N-ethyl-3-[(5E,6Z)-5-ethylidene-7,9-dimethyl-4-methylidenedeca-6,9-dienyl]-3-propylcyclohexan-1-amine?
The canonical SMILES for 5-cyclohepta-1,4,6-trien-1-yl-N-ethyl-3-[(5E,6Z)-5-ethylidene-7,9-dimethyl-4-methylidenedeca-6,9-dienyl]-3-propylcyclohexan-1-amine is C=C(C)C/C(C)=C\C(=C/C)C(=C)CCCC1(CCC)CC(NCC)CC(C2=CCC=CC=C2)C1.
What is the InChIKey of 5-cyclohepta-1,4,6-trien-1-yl-N-ethyl-3-[(5E,6Z)-5-ethylidene-7,9-dimethyl-4-methylidenedeca-6,9-dienyl]-3-propylcyclohexan-1-amine?
The InChIKey is VNDOJCSBOAMBRE-XXDSKVFBSA-N. The full InChI is InChI=1S/C33H51N/c1-8-19-33(20-15-16-28(7)29(9-2)22-27(6)21-26(4)5)24-31(23-32(25-33)34-10-3)30-17-13-11-12-14-18-30/h9,11-13,17-18,22,31-32,34H,4,7-8,10,14-16,19-21,23-25H2,1-3,5-6H3/b27-22-,29-9+.
What are the key properties of 5-cyclohepta-1,4,6-trien-1-yl-N-ethyl-3-[(5E,6Z)-5-ethylidene-7,9-dimethyl-4-methylidenedeca-6,9-dienyl]-3-propylcyclohexan-1-amine?
5-cyclohepta-1,4,6-trien-1-yl-N-ethyl-3-[(5E,6Z)-5-ethylidene-7,9-dimethyl-4-methylidenedeca-6,9-dienyl]-3-propylcyclohexan-1-amine has a molecular weight of 461.78 g/mol, XLogP of 9.58, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohepta-1,4,6-trien-1-yl-N-ethyl-3-[(5E,6Z)-5-ethylidene-7,9-dimethyl-4-methylidenedeca-6,9-dienyl]-3-propylcyclohexan-1-amine is sourced from PubChem (CID 129019035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).