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

C35H52N2 — CID 144691228

IUPAC4-[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
SMILESCC(C)=CCCC(C)C1CCC2C3CC=C4C(C)(CCC5C(c6ccc(N)cc6N)C45C)C3CCC12C
InChIInChI=1S/C35H52N2/c1-21(2)8-7-9-22(3)26-13-14-27-24-12-15-31-34(5,28(24)16-18-33(26,27)4)19-17-29-32(35(29,31)6)25-11-10-23(36)20-30(25)37/h8,10-11,15,20,22,24,26-29,32H,7,9,12-14,16-19,36-37H2,1-6H3
InChIKeyXPZKRUVRAMLYJQ-UHFFFAOYSA-N
MW500.82 g/mol
LogP9.14
Rot. Bonds5

About 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

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 (PubChem CID 144691228) has the molecular formula C35H52N2 and a molecular weight of 500.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID144691228
Molecular FormulaC35H52N2
Molecular Weight500.82 g/mol
Exact Mass500.41
IUPAC Name4-[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
SMILESCC(C)=CCCC(C)C1CCC2C3CC=C4C(C)(CCC5C(c6ccc(N)cc6N)C45C)C3CCC12C
InChIInChI=1S/C35H52N2/c1-21(2)8-7-9-22(3)26-13-14-27-24-12-15-31-34(5,28(24)16-18-33(26,27)4)19-17-29-32(35(29,31)6)25-11-10-23(36)20-30(25)37/h8,10-11,15,20,22,24,26-29,32H,7,9,12-14,16-19,36-37H2,1-6H3
InChIKeyXPZKRUVRAMLYJQ-UHFFFAOYSA-N
XLogP9.14
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.82
LogP ≤ 59.14
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-[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 with MolForge

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Related Compounds

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
5-[[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]methyl]benzene-1,3-diamine
CID 143856110
(3R,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162965236
(3S)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6432322
(2S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
CID 67594654
(8S,9S,10R,13R,14S,17R)-2-hydroxy-4,4,10,13-tetramethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 20739529
(3,5-diaminophenyl)-[16-ethyl-2,7-dimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]methanone
CID 144803165
3,5-diaminophenol;pentane;4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 144809450
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
3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 58444959
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
(8S,9S,10R,13R,14S,17R)-17-[(Z,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67593920

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)=CCCC(C)C1CCC2C3CC=C4C(C)(CCC5C(c6ccc(N)cc6N)C45C)C3CCC12C.
What is the InChIKey of 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?
The InChIKey is XPZKRUVRAMLYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N2/c1-21(2)8-7-9-22(3)26-13-14-27-24-12-15-31-34(5,28(24)16-18-33(26,27)4)19-17-29-32(35(29,31)6)25-11-10-23(36)20-30(25)37/h8,10-11,15,20,22,24,26-29,32H,7,9,12-14,16-19,36-37H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 500.82 g/mol, XLogP of 9.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144691228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).