2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-trimethylazanium

C33H59N2O+ — CID 53462247

IUPAC2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-trimethylazanium
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(C(=O)NCC[N+](C)(C)C)CCC4(C)C3CCC12C
InChIInChI=1S/C33H58N2O/c1-23(2)10-9-11-24(3)28-14-15-29-27-13-12-26-22-25(31(36)34-20-21-35(6,7)8)16-18-32(26,4)30(27)17-19-33(28,29)5/h12,23-25,27-30H,9-11,13-22H2,1-8H3/p+1
InChIKeyHALONVGNZDGKLX-UHFFFAOYSA-O
MW499.85 g/mol
LogP7.47
Rot. Bonds9

About 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-trimethylazanium

2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-trimethylazanium (PubChem CID 53462247) has the molecular formula C33H59N2O+ and a molecular weight of 499.85 g/mol. Its IUPAC name is 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-trimethylazanium
PubChem CID53462247
Molecular FormulaC33H59N2O+
Molecular Weight499.85 g/mol
Exact Mass499.46
IUPAC Name2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-trimethylazanium
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(C(=O)NCC[N+](C)(C)C)CCC4(C)C3CCC12C
InChIInChI=1S/C33H58N2O/c1-23(2)10-9-11-24(3)28-14-15-29-27-13-12-26-22-25(31(36)34-20-21-35(6,7)8)16-18-32(26,4)30(27)17-19-33(28,29)5/h12,23-25,27-30H,9-11,13-22H2,1-8H3/p+1
InChIKeyHALONVGNZDGKLX-UHFFFAOYSA-O
XLogP7.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.85
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-trimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-trimethylazanium?
The IUPAC name of 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-trimethylazanium (CID 53462247) is 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-trimethylazanium?
The canonical SMILES for 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-trimethylazanium is CC(C)CCCC(C)C1CCC2C3CC=C4CC(C(=O)NCC[N+](C)(C)C)CCC4(C)C3CCC12C.
What is the InChIKey of 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-trimethylazanium?
The InChIKey is HALONVGNZDGKLX-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H58N2O/c1-23(2)10-9-11-24(3)28-14-15-29-27-13-12-26-22-25(31(36)34-20-21-35(6,7)8)16-18-32(26,4)30(27)17-19-33(28,29)5/h12,23-25,27-30H,9-11,13-22H2,1-8H3/p+1.
What are the key properties of 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-trimethylazanium?
2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-trimethylazanium has a molecular weight of 499.85 g/mol, XLogP of 7.47, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carbonyl]amino]ethyl-trimethylazanium is sourced from PubChem (CID 53462247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).