ethane;N-methyl-1-[5-(4-methylpentyl)pyrrolidin-2-yl]methanamine;1-(5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanimine

C38H75N3 — CID 168883359

IUPACethane;N-methyl-1-[5-(4-methylpentyl)pyrrolidin-2-yl]methanamine;1-(5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanimine
SMILESCC.CC.CNCC1CCC(CCCC(C)C)N1.[H]/N=C(\C)C1CCC2C3CCC4(C)CCCCC4(C)C3CCC12C
InChIInChI=1S/C22H37N.C12H26N2.2C2H6/c1-15(23)17-7-8-18-16-9-13-20(2)11-5-6-12-22(20,4)19(16)10-14-21(17,18)3;1-10(2)5-4-6-11-7-8-12(14-11)9-13-3;2*1-2/h16-19,23H,5-14H2,1-4H3;10-14H,4-9H2,1-3H3;2*1-2H3/b23-15+;;;
InChIKeyWCGXVRIKHKYXMR-RCPKOPEESA-N
MW574.04 g/mol
LogP10.67
Rot. Bonds7

About ethane;N-methyl-1-[5-(4-methylpentyl)pyrrolidin-2-yl]methanamine;1-(5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanimine

ethane;N-methyl-1-[5-(4-methylpentyl)pyrrolidin-2-yl]methanamine;1-(5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanimine (PubChem CID 168883359) has the molecular formula C38H75N3 and a molecular weight of 574.04 g/mol. Its IUPAC name is ethane;N-methyl-1-[5-(4-methylpentyl)pyrrolidin-2-yl]methanamine;1-(5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanimine.

Molecular Properties

Compound Nameethane;N-methyl-1-[5-(4-methylpentyl)pyrrolidin-2-yl]methanamine;1-(5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanimine
PubChem CID168883359
Molecular FormulaC38H75N3
Molecular Weight574.04 g/mol
Exact Mass573.60
IUPAC Nameethane;N-methyl-1-[5-(4-methylpentyl)pyrrolidin-2-yl]methanamine;1-(5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanimine
SMILESCC.CC.CNCC1CCC(CCCC(C)C)N1.[H]/N=C(\C)C1CCC2C3CCC4(C)CCCCC4(C)C3CCC12C
InChIInChI=1S/C22H37N.C12H26N2.2C2H6/c1-15(23)17-7-8-18-16-9-13-20(2)11-5-6-12-22(20,4)19(16)10-14-21(17,18)3;1-10(2)5-4-6-11-7-8-12(14-11)9-13-3;2*1-2/h16-19,23H,5-14H2,1-4H3;10-14H,4-9H2,1-3H3;2*1-2H3/b23-15+;;;
InChIKeyWCGXVRIKHKYXMR-RCPKOPEESA-N
XLogP10.67
TPSA47.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.04
LogP ≤ 510.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;N-methyl-1-[5-(4-methylpentyl)pyrrolidin-2-yl]methanamine;1-(5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanimine with MolForge

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Related Compounds

(4R)-4-[(5S,10R,13R)-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 143398918
ethane;17-ethyl-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 145177952
2-[2-(5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]propanedioic acid
CID 145414556
5,10,13,17-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 143398911
ethane;17-ethanimidoyl-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-amine;methanol;molecular hydrogen;trimethyl-[2-(prop-2-enylamino)ethyl-propylamino]azanium
CID 168883156
ethane;methane;N-methyl-N-methylsulfanyl-4-[(5S,8S,10R,13R)-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide
CID 145177914
ethane;methane;13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;molecular hydrogen
CID 142333023
(3S,13R,17S)-3,13-dimethyl-17-(5-methylhexyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 168939471
1-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)ethanimine;ethane;N-[2-(4-methylidenepyrrolidin-2-yl)ethoxy]methanamine
CID 168883220
2-(3-ethanimidoyl-3a,6-dimethyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl)acetaldehyde;2-methylprop-1-ene;propane
CID 168883477
17-ethanimidoyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 168883313
(8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one
CID 57370943

Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-1-[5-(4-methylpentyl)pyrrolidin-2-yl]methanamine;1-(5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanimine?
The IUPAC name of ethane;N-methyl-1-[5-(4-methylpentyl)pyrrolidin-2-yl]methanamine;1-(5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanimine (CID 168883359) is ethane;N-methyl-1-[5-(4-methylpentyl)pyrrolidin-2-yl]methanamine;1-(5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanimine.
What is the SMILES notation for ethane;N-methyl-1-[5-(4-methylpentyl)pyrrolidin-2-yl]methanamine;1-(5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanimine?
The canonical SMILES for ethane;N-methyl-1-[5-(4-methylpentyl)pyrrolidin-2-yl]methanamine;1-(5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanimine is CC.CC.CNCC1CCC(CCCC(C)C)N1.[H]/N=C(\C)C1CCC2C3CCC4(C)CCCCC4(C)C3CCC12C.
What is the InChIKey of ethane;N-methyl-1-[5-(4-methylpentyl)pyrrolidin-2-yl]methanamine;1-(5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanimine?
The InChIKey is WCGXVRIKHKYXMR-RCPKOPEESA-N. The full InChI is InChI=1S/C22H37N.C12H26N2.2C2H6/c1-15(23)17-7-8-18-16-9-13-20(2)11-5-6-12-22(20,4)19(16)10-14-21(17,18)3;1-10(2)5-4-6-11-7-8-12(14-11)9-13-3;2*1-2/h16-19,23H,5-14H2,1-4H3;10-14H,4-9H2,1-3H3;2*1-2H3/b23-15+;;;.
What are the key properties of ethane;N-methyl-1-[5-(4-methylpentyl)pyrrolidin-2-yl]methanamine;1-(5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanimine?
ethane;N-methyl-1-[5-(4-methylpentyl)pyrrolidin-2-yl]methanamine;1-(5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanimine has a molecular weight of 574.04 g/mol, XLogP of 10.67, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-1-[5-(4-methylpentyl)pyrrolidin-2-yl]methanamine;1-(5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanimine is sourced from PubChem (CID 168883359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).