[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl-trimethylazanium chloride

C23H40ClN — CID 67699429

IUPAC[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl-trimethylazanium chloride
SMILESCC(C)C1=CC2=CCC3[C@@](C)(C[N+](C)(C)C)CCC[C@]3(C)[C@@H]2CC1.[Cl-]
InChIInChI=1S/C23H40N.ClH/c1-17(2)18-9-11-20-19(15-18)10-12-21-22(3,16-24(5,6)7)13-8-14-23(20,21)4;/h10,15,17,20-21H,8-9,11-14,16H2,1-7H3;1H/q+1;/p-1/t20-,21?,22-,23-;/m1./s1
InChIKeyDTOPQXDSIFOQGP-QWHWTUCSSA-M
MW366.03 g/mol
LogP2.83
Rot. Bonds3

About [(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl-trimethylazanium chloride

[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl-trimethylazanium chloride (PubChem CID 67699429) has the molecular formula C23H40ClN and a molecular weight of 366.03 g/mol. Its IUPAC name is [(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl-trimethylazanium chloride.

Molecular Properties

Compound Name[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl-trimethylazanium chloride
PubChem CID67699429
Molecular FormulaC23H40ClN
Molecular Weight366.03 g/mol
Exact Mass365.28
IUPAC Name[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl-trimethylazanium chloride
SMILESCC(C)C1=CC2=CCC3[C@@](C)(C[N+](C)(C)C)CCC[C@]3(C)[C@@H]2CC1.[Cl-]
InChIInChI=1S/C23H40N.ClH/c1-17(2)18-9-11-20-19(15-18)10-12-21-22(3,16-24(5,6)7)13-8-14-23(20,21)4;/h10,15,17,20-21H,8-9,11-14,16H2,1-7H3;1H/q+1;/p-1/t20-,21?,22-,23-;/m1./s1
InChIKeyDTOPQXDSIFOQGP-QWHWTUCSSA-M
XLogP2.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.03
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl-trimethylazanium chloride?
The IUPAC name of [(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl-trimethylazanium chloride (CID 67699429) is [(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl-trimethylazanium chloride.
What is the SMILES notation for [(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl-trimethylazanium chloride?
The canonical SMILES for [(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl-trimethylazanium chloride is CC(C)C1=CC2=CCC3[C@@](C)(C[N+](C)(C)C)CCC[C@]3(C)[C@@H]2CC1.[Cl-].
What is the InChIKey of [(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl-trimethylazanium chloride?
The InChIKey is DTOPQXDSIFOQGP-QWHWTUCSSA-M. The full InChI is InChI=1S/C23H40N.ClH/c1-17(2)18-9-11-20-19(15-18)10-12-21-22(3,16-24(5,6)7)13-8-14-23(20,21)4;/h10,15,17,20-21H,8-9,11-14,16H2,1-7H3;1H/q+1;/p-1/t20-,21?,22-,23-;/m1./s1.
What are the key properties of [(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl-trimethylazanium chloride?
[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl-trimethylazanium chloride has a molecular weight of 366.03 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl-trimethylazanium chloride is sourced from PubChem (CID 67699429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).