[(3R,8R,9S,10R,13S,14S,17S)-3-azaniumyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]azanium dichloride

C19H34Cl2N2 — CID 18769

IUPAC[(3R,8R,9S,10R,13S,14S,17S)-3-azaniumyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]azanium dichloride
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@H]([NH3+])CC[C@@]43C)[C@@H]1CC[C@@H]2[NH3+].[Cl-].[Cl-]
InChIInChI=1S/C19H32N2.2ClH/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18;;/h3,13-17H,4-11,20-21H2,1-2H3;2*1H/t13-,14+,15+,16+,17+,18+,19+;;/m1../s1
InChIKeyRQZSZRMRBKOKDV-ZMLAFVGPSA-N
MW361.40 g/mol
LogP-3.82
Rot. Bonds

About [(3R,8R,9S,10R,13S,14S,17S)-3-azaniumyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]azanium dichloride

[(3R,8R,9S,10R,13S,14S,17S)-3-azaniumyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]azanium dichloride (PubChem CID 18769) has the molecular formula C19H34Cl2N2 and a molecular weight of 361.40 g/mol. Its IUPAC name is [(3R,8R,9S,10R,13S,14S,17S)-3-azaniumyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]azanium dichloride.

Molecular Properties

Compound Name[(3R,8R,9S,10R,13S,14S,17S)-3-azaniumyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]azanium dichloride
PubChem CID18769
Molecular FormulaC19H34Cl2N2
Molecular Weight361.40 g/mol
Exact Mass360.21
IUPAC Name[(3R,8R,9S,10R,13S,14S,17S)-3-azaniumyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]azanium dichloride
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@H]([NH3+])CC[C@@]43C)[C@@H]1CC[C@@H]2[NH3+].[Cl-].[Cl-]
InChIInChI=1S/C19H32N2.2ClH/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18;;/h3,13-17H,4-11,20-21H2,1-2H3;2*1H/t13-,14+,15+,16+,17+,18+,19+;;/m1../s1
InChIKeyRQZSZRMRBKOKDV-ZMLAFVGPSA-N
XLogP-3.82
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 5-3.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [(3R,8R,9S,10R,13S,14S,17S)-3-azaniumyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]azanium dichloride with MolForge

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Related Compounds

(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine
CID 134145447
Cholesterylamine
CID 91512
(3R,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine
CID 134157035
(3beta,20S)-Pregn-5-ene-3,20-diamine
CID 92198
(3S,8S,9S,10R,13R,14S,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 24851190
Croomionidine
CID 192462
Androst-5-ene-3-beta,17-beta-diamine, N(sup 3)-methyl-, dihydrochloride
CID 29517
Androsta-3,5-dien-17-amine, (17-beta)-
CID 209137
Pregn-17(20)-en-3-amine, hydrochloride, (3-alpha,5-alpha,17Z)-
CID 6448148
N'-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]butane-1,4-diamine
CID 24851191
N'-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propane-1,3-diamine
CID 24851396
(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-aminoethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 56593862

Frequently Asked Questions

What is the IUPAC name of [(3R,8R,9S,10R,13S,14S,17S)-3-azaniumyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]azanium dichloride?
The IUPAC name of [(3R,8R,9S,10R,13S,14S,17S)-3-azaniumyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]azanium dichloride (CID 18769) is [(3R,8R,9S,10R,13S,14S,17S)-3-azaniumyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]azanium dichloride.
What is the SMILES notation for [(3R,8R,9S,10R,13S,14S,17S)-3-azaniumyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]azanium dichloride?
The canonical SMILES for [(3R,8R,9S,10R,13S,14S,17S)-3-azaniumyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]azanium dichloride is C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H]([NH3+])CC[C@@]43C)[C@@H]1CC[C@@H]2[NH3+].[Cl-].[Cl-].
What is the InChIKey of [(3R,8R,9S,10R,13S,14S,17S)-3-azaniumyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]azanium dichloride?
The InChIKey is RQZSZRMRBKOKDV-ZMLAFVGPSA-N. The full InChI is InChI=1S/C19H32N2.2ClH/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18;;/h3,13-17H,4-11,20-21H2,1-2H3;2*1H/t13-,14+,15+,16+,17+,18+,19+;;/m1../s1.
What are the key properties of [(3R,8R,9S,10R,13S,14S,17S)-3-azaniumyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]azanium dichloride?
[(3R,8R,9S,10R,13S,14S,17S)-3-azaniumyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]azanium dichloride has a molecular weight of 361.40 g/mol, XLogP of -3.82, 0 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8R,9S,10R,13S,14S,17S)-3-azaniumyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]azanium dichloride is sourced from PubChem (CID 18769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).