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

C35H74N5O+ — CID 168883156

IUPACethane;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
SMILESC=CCNCCN(CCC)[N+](C)(C)C.CC.CO.[H]/N=C(\C)C1CCC2C3CCC4(N)CCCCC4(C)C3CCC12C.[H][H]
InChIInChI=1S/C21H36N2.C11H26N3.C2H6.CH4O.H2/c1-14(22)16-6-7-17-15-8-13-21(23)11-5-4-10-20(21,3)18(15)9-12-19(16,17)2;1-6-8-12-9-11-13(10-7-2)14(3,4)5;2*1-2;/h15-18,22H,4-13,23H2,1-3H3;6,12H,1,7-11H2,2-5H3;1-2H3;2H,1H3;1H/q;+1;;;/b22-14+;;;;
InChIKeyRHLLKXRBYSZBTQ-GUPHQVDUSA-N
MW581.01 g/mol
LogP7.13
Rot. Bonds9

About 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

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 (PubChem CID 168883156) has the molecular formula C35H74N5O+ and a molecular weight of 581.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID168883156
Molecular FormulaC35H74N5O+
Molecular Weight581.01 g/mol
Exact Mass580.59
IUPAC Nameethane;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
SMILESC=CCNCCN(CCC)[N+](C)(C)C.CC.CO.[H]/N=C(\C)C1CCC2C3CCC4(N)CCCCC4(C)C3CCC12C.[H][H]
InChIInChI=1S/C21H36N2.C11H26N3.C2H6.CH4O.H2/c1-14(22)16-6-7-17-15-8-13-21(23)11-5-4-10-20(21,3)18(15)9-12-19(16,17)2;1-6-8-12-9-11-13(10-7-2)14(3,4)5;2*1-2;/h15-18,22H,4-13,23H2,1-3H3;6,12H,1,7-11H2,2-5H3;1-2H3;2H,1H3;1H/q;+1;;;/b22-14+;;;;
InChIKeyRHLLKXRBYSZBTQ-GUPHQVDUSA-N
XLogP7.13
TPSA85.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.01
LogP ≤ 57.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
1-(10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine;ethane;2-methylprop-1-ene;propan-1-amine
CID 168883252
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
2-(2,2-dimethylhydrazinyl)-N,N-diethylethanamine;ethene;methanamine;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine
CID 168883364
1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethanimine;2-ethylpiperidine;formaldehyde;methanamine;methanol
CID 168883992
N-fluoromethanamine;formaldehyde;methane;propan-1-amine;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine
CID 168883548
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
1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine
CID 168883605
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
N-ethenylethanamine;methane;1-(5-methyl-6-pentacyclo[8.7.0.01,13.02,10.05,9]heptadecanyl)ethanimine;N-propylpropan-1-amine
CID 168883279
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
10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methane;molecular hydrogen
CID 145168944

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCNCCN(CCC)[N+](C)(C)C.CC.CO.[H]/N=C(\C)C1CCC2C3CCC4(N)CCCCC4(C)C3CCC12C.[H][H].
What is the InChIKey of 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?
The InChIKey is RHLLKXRBYSZBTQ-GUPHQVDUSA-N. The full InChI is InChI=1S/C21H36N2.C11H26N3.C2H6.CH4O.H2/c1-14(22)16-6-7-17-15-8-13-21(23)11-5-4-10-20(21,3)18(15)9-12-19(16,17)2;1-6-8-12-9-11-13(10-7-2)14(3,4)5;2*1-2;/h15-18,22H,4-13,23H2,1-3H3;6,12H,1,7-11H2,2-5H3;1-2H3;2H,1H3;1H/q;+1;;;/b22-14+;;;;.
What are the key properties of 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?
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 has a molecular weight of 581.01 g/mol, XLogP of 7.13, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168883156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).