2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)-N-[(Z)-butan-2-ylideneamino]-N-(methylideneamino)propan-1-amine;methanol

C31H57N3O — CID 155752544

IUPAC2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)-N-[(Z)-butan-2-ylideneamino]-N-(methylideneamino)propan-1-amine;methanol
SMILESC=NN(CC(C)C1CCCC2C3CCC4CC(CCC)CCC4C3CCC12C)/N=C(/C)CC.CO
InChIInChI=1S/C30H53N3.CH4O/c1-7-10-23-13-15-25-24(19-23)14-16-27-26(25)17-18-30(5)28(11-9-12-29(27)30)21(3)20-33(31-6)32-22(4)8-2;1-2/h21,23-29H,6-20H2,1-5H3;2H,1H3/b32-22-;
InChIKeyCMBIDWUPCGZYQC-PXPBGKKLSA-N
MW487.82 g/mol
LogP8.01
Rot. Bonds8

About 2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)-N-[(Z)-butan-2-ylideneamino]-N-(methylideneamino)propan-1-amine;methanol

2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)-N-[(Z)-butan-2-ylideneamino]-N-(methylideneamino)propan-1-amine;methanol (PubChem CID 155752544) has the molecular formula C31H57N3O and a molecular weight of 487.82 g/mol. Its IUPAC name is 2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)-N-[(Z)-butan-2-ylideneamino]-N-(methylideneamino)propan-1-amine;methanol.

Molecular Properties

Compound Name2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)-N-[(Z)-butan-2-ylideneamino]-N-(methylideneamino)propan-1-amine;methanol
PubChem CID155752544
Molecular FormulaC31H57N3O
Molecular Weight487.82 g/mol
Exact Mass487.45
IUPAC Name2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)-N-[(Z)-butan-2-ylideneamino]-N-(methylideneamino)propan-1-amine;methanol
SMILESC=NN(CC(C)C1CCCC2C3CCC4CC(CCC)CCC4C3CCC12C)/N=C(/C)CC.CO
InChIInChI=1S/C30H53N3.CH4O/c1-7-10-23-13-15-25-24(19-23)14-16-27-26(25)17-18-30(5)28(11-9-12-29(27)30)21(3)20-33(31-6)32-22(4)8-2;1-2/h21,23-29H,6-20H2,1-5H3;2H,1H3/b32-22-;
InChIKeyCMBIDWUPCGZYQC-PXPBGKKLSA-N
XLogP8.01
TPSA48.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.82
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)-N-[(Z)-butan-2-ylideneamino]-N-(methylideneamino)propan-1-amine;methanol 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

2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)propan-1-ol
CID 155752619
1-(8-ethyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanamine
CID 155752709
1-(6-ethyl-17-methyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl)ethanol
CID 155751356
5-methyl-1-[(2R)-2-[(3S,5R,8R,10S,13S,17R)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]tetrazole
CID 174138265
1-(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanol
CID 163383696
1-(5,17-dimethyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl)ethanol;ethane
CID 155751474
12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-one
CID 155752461
2-[(3S,5R,8R,10S)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanol
CID 171643159
1-[(2S)-2-[(3S,8R,10S,13S,17R)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]-5-methyltetrazole
CID 174138295
methyl (4R)-4-[(3S,5S,10S,13R,17R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 118133611
methyl (4R)-4-[(3S,5S,10S,13R,17R)-3-acetyloxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 89434080
N-[(8-butyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]-4-fluorobenzamide
CID 155752683

Frequently Asked Questions

What is the IUPAC name of 2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)-N-[(Z)-butan-2-ylideneamino]-N-(methylideneamino)propan-1-amine;methanol?
The IUPAC name of 2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)-N-[(Z)-butan-2-ylideneamino]-N-(methylideneamino)propan-1-amine;methanol (CID 155752544) is 2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)-N-[(Z)-butan-2-ylideneamino]-N-(methylideneamino)propan-1-amine;methanol.
What is the SMILES notation for 2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)-N-[(Z)-butan-2-ylideneamino]-N-(methylideneamino)propan-1-amine;methanol?
The canonical SMILES for 2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)-N-[(Z)-butan-2-ylideneamino]-N-(methylideneamino)propan-1-amine;methanol is C=NN(CC(C)C1CCCC2C3CCC4CC(CCC)CCC4C3CCC12C)/N=C(/C)CC.CO.
What is the InChIKey of 2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)-N-[(Z)-butan-2-ylideneamino]-N-(methylideneamino)propan-1-amine;methanol?
The InChIKey is CMBIDWUPCGZYQC-PXPBGKKLSA-N. The full InChI is InChI=1S/C30H53N3.CH4O/c1-7-10-23-13-15-25-24(19-23)14-16-27-26(25)17-18-30(5)28(11-9-12-29(27)30)21(3)20-33(31-6)32-22(4)8-2;1-2/h21,23-29H,6-20H2,1-5H3;2H,1H3/b32-22-;.
What are the key properties of 2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)-N-[(Z)-butan-2-ylideneamino]-N-(methylideneamino)propan-1-amine;methanol?
2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)-N-[(Z)-butan-2-ylideneamino]-N-(methylideneamino)propan-1-amine;methanol has a molecular weight of 487.82 g/mol, XLogP of 8.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)-N-[(Z)-butan-2-ylideneamino]-N-(methylideneamino)propan-1-amine;methanol is sourced from PubChem (CID 155752544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).