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

C20H36Cl2N2 — CID 29517

IUPAC[(3S,8R,9S,10R,13S,14S,17S)-17-azaniumyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methylazanium dichloride
SMILESC[NH2+][C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([NH3+])[C@@]4(C)CC[C@@H]32)C1.[Cl-].[Cl-]
InChIInChI=1S/C20H34N2.2ClH/c1-19-10-8-14(22-3)12-13(19)4-5-15-16-6-7-18(21)20(16,2)11-9-17(15)19;;/h4,14-18,22H,5-12,21H2,1-3H3;2*1H/t14-,15-,16-,17-,18-,19-,20-;;/m0../s1
InChIKeyWWVIDLDUGXKAKD-XDFWXMEGSA-N
MW375.43 g/mol
LogP-3.87
Rot. Bonds1

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

[(3S,8R,9S,10R,13S,14S,17S)-17-azaniumyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methylazanium dichloride (PubChem CID 29517) has the molecular formula C20H36Cl2N2 and a molecular weight of 375.43 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S,17S)-17-azaniumyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methylazanium dichloride.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S,17S)-17-azaniumyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methylazanium dichloride
PubChem CID29517
Molecular FormulaC20H36Cl2N2
Molecular Weight375.43 g/mol
Exact Mass374.23
IUPAC Name[(3S,8R,9S,10R,13S,14S,17S)-17-azaniumyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methylazanium dichloride
SMILESC[NH2+][C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([NH3+])[C@@]4(C)CC[C@@H]32)C1.[Cl-].[Cl-]
InChIInChI=1S/C20H34N2.2ClH/c1-19-10-8-14(22-3)12-13(19)4-5-15-16-6-7-18(21)20(16,2)11-9-17(15)19;;/h4,14-18,22H,5-12,21H2,1-3H3;2*1H/t14-,15-,16-,17-,18-,19-,20-;;/m0../s1
InChIKeyWWVIDLDUGXKAKD-XDFWXMEGSA-N
XLogP-3.87
TPSA44.25 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 5-3.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S,17S)-17-azaniumyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methylazanium dichloride?
The IUPAC name of [(3S,8R,9S,10R,13S,14S,17S)-17-azaniumyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methylazanium dichloride (CID 29517) is [(3S,8R,9S,10R,13S,14S,17S)-17-azaniumyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methylazanium dichloride.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S,17S)-17-azaniumyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methylazanium dichloride?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S,17S)-17-azaniumyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methylazanium dichloride is C[NH2+][C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([NH3+])[C@@]4(C)CC[C@@H]32)C1.[Cl-].[Cl-].
What is the InChIKey of [(3S,8R,9S,10R,13S,14S,17S)-17-azaniumyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methylazanium dichloride?
The InChIKey is WWVIDLDUGXKAKD-XDFWXMEGSA-N. The full InChI is InChI=1S/C20H34N2.2ClH/c1-19-10-8-14(22-3)12-13(19)4-5-15-16-6-7-18(21)20(16,2)11-9-17(15)19;;/h4,14-18,22H,5-12,21H2,1-3H3;2*1H/t14-,15-,16-,17-,18-,19-,20-;;/m0../s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S,17S)-17-azaniumyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methylazanium dichloride?
[(3S,8R,9S,10R,13S,14S,17S)-17-azaniumyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methylazanium dichloride has a molecular weight of 375.43 g/mol, XLogP of -3.87, 1 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S,17S)-17-azaniumyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methylazanium dichloride is sourced from PubChem (CID 29517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).