(4E)-7a-methyl-1-(5-methylhexyl)-4-[(2E)-2-(2-methylidene-5-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methanamine

C32H57N — CID 153370598

IUPAC(4E)-7a-methyl-1-(5-methylhexyl)-4-[(2E)-2-(2-methylidene-5-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methanamine
SMILESC=C1CCC(C(=C)C)C/C1=C\C=C1/CCCC2(C)C(CCCCC(C)C)CCC12.CC.CN
InChIInChI=1S/C29H46.C2H6.CH5N/c1-21(2)10-7-8-12-27-17-18-28-24(11-9-19-29(27,28)6)15-16-26-20-25(22(3)4)14-13-23(26)5;2*1-2/h15-16,21,25,27-28H,3,5,7-14,17-20H2,1-2,4,6H3;1-2H3;2H2,1H3/b24-15+,26-16+;;
InChIKeyGPWMPQDGACKIKC-YJTFJGPGSA-N
MW455.82 g/mol
LogP9.81
Rot. Bonds7

About (4E)-7a-methyl-1-(5-methylhexyl)-4-[(2E)-2-(2-methylidene-5-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methanamine

(4E)-7a-methyl-1-(5-methylhexyl)-4-[(2E)-2-(2-methylidene-5-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methanamine (PubChem CID 153370598) has the molecular formula C32H57N and a molecular weight of 455.82 g/mol. Its IUPAC name is (4E)-7a-methyl-1-(5-methylhexyl)-4-[(2E)-2-(2-methylidene-5-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methanamine.

Molecular Properties

Compound Name(4E)-7a-methyl-1-(5-methylhexyl)-4-[(2E)-2-(2-methylidene-5-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methanamine
PubChem CID153370598
Molecular FormulaC32H57N
Molecular Weight455.82 g/mol
Exact Mass455.45
IUPAC Name(4E)-7a-methyl-1-(5-methylhexyl)-4-[(2E)-2-(2-methylidene-5-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methanamine
SMILESC=C1CCC(C(=C)C)C/C1=C\C=C1/CCCC2(C)C(CCCCC(C)C)CCC12.CC.CN
InChIInChI=1S/C29H46.C2H6.CH5N/c1-21(2)10-7-8-12-27-17-18-28-24(11-9-19-29(27,28)6)15-16-26-20-25(22(3)4)14-13-23(26)5;2*1-2/h15-16,21,25,27-28H,3,5,7-14,17-20H2,1-2,4,6H3;1-2H3;2H2,1H3/b24-15+,26-16+;;
InChIKeyGPWMPQDGACKIKC-YJTFJGPGSA-N
XLogP9.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.82
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4E)-7a-methyl-1-(5-methylhexyl)-4-[(2E)-2-(2-methylidene-5-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-7a-methyl-1-(5-methylhexyl)-4-[(2Z)-2-(2-methylidenecycloheptylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 144680786
(4E)-7a-methyl-1-(5-methylhexyl)-4-[(2E)-2-(4-methyl-2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 153370565
(1S,3Z)-3-[(2E)-2-[(7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 88558217
(3Z)-3-[(2E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 5363362
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;hydrate
CID 140979132
calcium;(1S,3Z)-3-[2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;hydride
CID 173100505
(4E)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane
CID 142019823
3-[2-[(7aR)-7a-methyl-1-[7,7,7-trideuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 146156579
cis-(1S,2R,4Z)-4-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidenecyclohexane-1,2-diol
CID 5283725
[(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate
CID 10455176
(4E,7aR)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 143647718
[(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-methylpropanoate
CID 174180203

Frequently Asked Questions

What is the IUPAC name of (4E)-7a-methyl-1-(5-methylhexyl)-4-[(2E)-2-(2-methylidene-5-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methanamine?
The IUPAC name of (4E)-7a-methyl-1-(5-methylhexyl)-4-[(2E)-2-(2-methylidene-5-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methanamine (CID 153370598) is (4E)-7a-methyl-1-(5-methylhexyl)-4-[(2E)-2-(2-methylidene-5-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methanamine.
What is the SMILES notation for (4E)-7a-methyl-1-(5-methylhexyl)-4-[(2E)-2-(2-methylidene-5-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methanamine?
The canonical SMILES for (4E)-7a-methyl-1-(5-methylhexyl)-4-[(2E)-2-(2-methylidene-5-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methanamine is C=C1CCC(C(=C)C)C/C1=C\C=C1/CCCC2(C)C(CCCCC(C)C)CCC12.CC.CN.
What is the InChIKey of (4E)-7a-methyl-1-(5-methylhexyl)-4-[(2E)-2-(2-methylidene-5-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methanamine?
The InChIKey is GPWMPQDGACKIKC-YJTFJGPGSA-N. The full InChI is InChI=1S/C29H46.C2H6.CH5N/c1-21(2)10-7-8-12-27-17-18-28-24(11-9-19-29(27,28)6)15-16-26-20-25(22(3)4)14-13-23(26)5;2*1-2/h15-16,21,25,27-28H,3,5,7-14,17-20H2,1-2,4,6H3;1-2H3;2H2,1H3/b24-15+,26-16+;;.
What are the key properties of (4E)-7a-methyl-1-(5-methylhexyl)-4-[(2E)-2-(2-methylidene-5-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methanamine?
(4E)-7a-methyl-1-(5-methylhexyl)-4-[(2E)-2-(2-methylidene-5-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methanamine has a molecular weight of 455.82 g/mol, XLogP of 9.81, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-7a-methyl-1-(5-methylhexyl)-4-[(2E)-2-(2-methylidene-5-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methanamine is sourced from PubChem (CID 153370598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).