benzyl-[3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]-dimethylazanium

C36H59N2O+ — CID 121365792

IUPACbenzyl-[3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]-dimethylazanium
SMILESC[C@H](CCC(=O)NCCC[N+](C)(C)Cc1ccccc1)[C@H]1CCC2C3CCC4CCCC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C36H58N2O/c1-27(15-20-34(39)37-24-11-25-38(4,5)26-28-12-7-6-8-13-28)31-18-19-32-30-17-16-29-14-9-10-22-35(29,2)33(30)21-23-36(31,32)3/h6-8,12-13,27,29-33H,9-11,14-26H2,1-5H3/p+1/t27-,29?,30?,31-,32?,33?,35+,36-/m1/s1
InChIKeyQPRWMXPGKAQOLS-WYKOVRGBSA-O
MW535.88 g/mol
LogP8.23
Rot. Bonds10

About benzyl-[3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]-dimethylazanium

benzyl-[3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]-dimethylazanium (PubChem CID 121365792) has the molecular formula C36H59N2O+ and a molecular weight of 535.88 g/mol. Its IUPAC name is benzyl-[3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]-dimethylazanium.

Molecular Properties

Compound Namebenzyl-[3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]-dimethylazanium
PubChem CID121365792
Molecular FormulaC36H59N2O+
Molecular Weight535.88 g/mol
Exact Mass535.46
IUPAC Namebenzyl-[3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]-dimethylazanium
SMILESC[C@H](CCC(=O)NCCC[N+](C)(C)Cc1ccccc1)[C@H]1CCC2C3CCC4CCCC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C36H58N2O/c1-27(15-20-34(39)37-24-11-25-38(4,5)26-28-12-7-6-8-13-28)31-18-19-32-30-17-16-29-14-9-10-22-35(29,2)33(30)21-23-36(31,32)3/h6-8,12-13,27,29-33H,9-11,14-26H2,1-5H3/p+1/t27-,29?,30?,31-,32?,33?,35+,36-/m1/s1
InChIKeyQPRWMXPGKAQOLS-WYKOVRGBSA-O
XLogP8.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.88
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze benzyl-[3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]-dimethylazanium with MolForge

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Related Compounds

3-[[(4R)-4-[(5S,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium
CID 129448953
bis(3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-dimethyl-propylazanium);sulfate
CID 18654664
3-[3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate
CID 10188071
3-[[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
CID 11599565
4-[(8R,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-propylpentanamide
CID 145157664
3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-(2-hydroxy-1-sulfopropyl)-dimethylazanium
CID 57005456
methyl 4-[[(4R)-4-[(5S,8R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoate
CID 177226286
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylpentan-1-one
CID 141065738
N-[4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]icosanamide
CID 174916795
4-[(5S,8R,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylpentanamide;methanol
CID 145157647
(4R)-N-[5-(dimethylamino)-3-methylpentyl]-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 121365802
(4R)-4-[(5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpentanamide
CID 134331009

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]-dimethylazanium?
The IUPAC name of benzyl-[3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]-dimethylazanium (CID 121365792) is benzyl-[3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]-dimethylazanium.
What is the SMILES notation for benzyl-[3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]-dimethylazanium?
The canonical SMILES for benzyl-[3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]-dimethylazanium is C[C@H](CCC(=O)NCCC[N+](C)(C)Cc1ccccc1)[C@H]1CCC2C3CCC4CCCC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of benzyl-[3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]-dimethylazanium?
The InChIKey is QPRWMXPGKAQOLS-WYKOVRGBSA-O. The full InChI is InChI=1S/C36H58N2O/c1-27(15-20-34(39)37-24-11-25-38(4,5)26-28-12-7-6-8-13-28)31-18-19-32-30-17-16-29-14-9-10-22-35(29,2)33(30)21-23-36(31,32)3/h6-8,12-13,27,29-33H,9-11,14-26H2,1-5H3/p+1/t27-,29?,30?,31-,32?,33?,35+,36-/m1/s1.
What are the key properties of benzyl-[3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]-dimethylazanium?
benzyl-[3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]-dimethylazanium has a molecular weight of 535.88 g/mol, XLogP of 8.23, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-[[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]-dimethylazanium is sourced from PubChem (CID 121365792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).