4-[[5-methyl-6-(6-methylhept-5-en-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]methyl]benzene-1,3-diamine

C34H52N2 — CID 144644809

IUPAC4-[[5-methyl-6-(6-methylhept-5-en-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]methyl]benzene-1,3-diamine
SMILESCC(C)=CCCC(C)C1CCC2C3CCC4CC(Cc5ccc(N)cc5N)CCC45CC(CC12C)C35
InChIInChI=1S/C34H52N2/c1-21(2)6-5-7-22(3)29-12-13-30-28-11-9-26-17-23(16-24-8-10-27(35)18-31(24)36)14-15-34(26)20-25(32(28)34)19-33(29,30)4/h6,8,10,18,22-23,25-26,28-30,32H,5,7,9,11-17,19-20,35-36H2,1-4H3
InChIKeyILZKZVXHJQXXST-UHFFFAOYSA-N
MW488.80 g/mol
LogP8.66
Rot. Bonds6

About 4-[[5-methyl-6-(6-methylhept-5-en-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]methyl]benzene-1,3-diamine

4-[[5-methyl-6-(6-methylhept-5-en-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]methyl]benzene-1,3-diamine (PubChem CID 144644809) has the molecular formula C34H52N2 and a molecular weight of 488.80 g/mol. Its IUPAC name is 4-[[5-methyl-6-(6-methylhept-5-en-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]methyl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-[[5-methyl-6-(6-methylhept-5-en-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]methyl]benzene-1,3-diamine
PubChem CID144644809
Molecular FormulaC34H52N2
Molecular Weight488.80 g/mol
Exact Mass488.41
IUPAC Name4-[[5-methyl-6-(6-methylhept-5-en-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]methyl]benzene-1,3-diamine
SMILESCC(C)=CCCC(C)C1CCC2C3CCC4CC(Cc5ccc(N)cc5N)CCC45CC(CC12C)C35
InChIInChI=1S/C34H52N2/c1-21(2)6-5-7-22(3)29-12-13-30-28-11-9-26-17-23(16-24-8-10-27(35)18-31(24)36)14-15-34(26)20-25(32(28)34)19-33(29,30)4/h6,8,10,18,22-23,25-26,28-30,32H,5,7,9,11-17,19-20,35-36H2,1-4H3
InChIKeyILZKZVXHJQXXST-UHFFFAOYSA-N
XLogP8.66
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.80
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[[5-methyl-6-(6-methylhept-5-en-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]methyl]benzene-1,3-diamine 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

4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine;ethene;fluoromethane
CID 144815204
4-[[(17S)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine
CID 134243552
4-[2,7,16-trimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]benzene-1,3-diamine
CID 144691228
ethane;4-[[4-methyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[7.7.1.01,12.04,8]heptadecanyl]oxy]benzene-1,3-diamine
CID 144734184
2-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]benzene-1,4-diamine
CID 58069123
(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 91739043
4-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine
CID 90328949
[6,11-dimethyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl] 3,5-diaminobenzoate
CID 144748571
4-[2-[(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-enoxy]ethyl]benzene-1,3-diamine
CID 141104195
(3S,8S,9S,10R,11S,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol
CID 57193173
4-[[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;ethanamine
CID 144508066
10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 13083456

Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-6-(6-methylhept-5-en-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]methyl]benzene-1,3-diamine?
The IUPAC name of 4-[[5-methyl-6-(6-methylhept-5-en-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]methyl]benzene-1,3-diamine (CID 144644809) is 4-[[5-methyl-6-(6-methylhept-5-en-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]methyl]benzene-1,3-diamine.
What is the SMILES notation for 4-[[5-methyl-6-(6-methylhept-5-en-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]methyl]benzene-1,3-diamine?
The canonical SMILES for 4-[[5-methyl-6-(6-methylhept-5-en-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]methyl]benzene-1,3-diamine is CC(C)=CCCC(C)C1CCC2C3CCC4CC(Cc5ccc(N)cc5N)CCC45CC(CC12C)C35.
What is the InChIKey of 4-[[5-methyl-6-(6-methylhept-5-en-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]methyl]benzene-1,3-diamine?
The InChIKey is ILZKZVXHJQXXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N2/c1-21(2)6-5-7-22(3)29-12-13-30-28-11-9-26-17-23(16-24-8-10-27(35)18-31(24)36)14-15-34(26)20-25(32(28)34)19-33(29,30)4/h6,8,10,18,22-23,25-26,28-30,32H,5,7,9,11-17,19-20,35-36H2,1-4H3.
What are the key properties of 4-[[5-methyl-6-(6-methylhept-5-en-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]methyl]benzene-1,3-diamine?
4-[[5-methyl-6-(6-methylhept-5-en-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]methyl]benzene-1,3-diamine has a molecular weight of 488.80 g/mol, XLogP of 8.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-6-(6-methylhept-5-en-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]methyl]benzene-1,3-diamine is sourced from PubChem (CID 144644809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).