[(4aS,4bR,6aR,10aR,10bS,12aS)-1,1,10a,12a-tetramethyl-8-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-1-ium-6a-yl]methyl-trimethylazanium

C30H58N3+3 — CID 10395727

IUPAC[(4aS,4bR,6aR,10aR,10bS,12aS)-1,1,10a,12a-tetramethyl-8-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-1-ium-6a-yl]methyl-trimethylazanium
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@]4(C[N+](C)(C)C)CC([N+]5(C)CCCC5)CC[C@]34C)[C@@H]1CCC[N+]2(C)C
InChIInChI=1S/C30H58N3/c1-28-16-13-24(33(8)20-9-10-21-33)22-30(28,23-31(3,4)5)18-14-25-26(28)15-17-29(2)27(25)12-11-19-32(29,6)7/h24-27H,9-23H2,1-8H3/q+3/t24?,25-,26+,27+,28-,29+,30+/m1/s1
InChIKeyXJCCUVKQWSULKV-XKIFGYKGSA-N
MW460.82 g/mol
LogP5.54
Rot. Bonds3

About [(4aS,4bR,6aR,10aR,10bS,12aS)-1,1,10a,12a-tetramethyl-8-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-1-ium-6a-yl]methyl-trimethylazanium

[(4aS,4bR,6aR,10aR,10bS,12aS)-1,1,10a,12a-tetramethyl-8-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-1-ium-6a-yl]methyl-trimethylazanium (PubChem CID 10395727) has the molecular formula C30H58N3+3 and a molecular weight of 460.82 g/mol. Its IUPAC name is [(4aS,4bR,6aR,10aR,10bS,12aS)-1,1,10a,12a-tetramethyl-8-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-1-ium-6a-yl]methyl-trimethylazanium.

Molecular Properties

Compound Name[(4aS,4bR,6aR,10aR,10bS,12aS)-1,1,10a,12a-tetramethyl-8-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-1-ium-6a-yl]methyl-trimethylazanium
PubChem CID10395727
Molecular FormulaC30H58N3+3
Molecular Weight460.82 g/mol
Exact Mass460.46
IUPAC Name[(4aS,4bR,6aR,10aR,10bS,12aS)-1,1,10a,12a-tetramethyl-8-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-1-ium-6a-yl]methyl-trimethylazanium
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@]4(C[N+](C)(C)C)CC([N+]5(C)CCCC5)CC[C@]34C)[C@@H]1CCC[N+]2(C)C
InChIInChI=1S/C30H58N3/c1-28-16-13-24(33(8)20-9-10-21-33)22-30(28,23-31(3,4)5)18-14-25-26(28)15-17-29(2)27(25)12-11-19-32(29,6)7/h24-27H,9-23H2,1-8H3/q+3/t24?,25-,26+,27+,28-,29+,30+/m1/s1
InChIKeyXJCCUVKQWSULKV-XKIFGYKGSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.82
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [(4aS,4bR,6aR,10aR,10bS,12aS)-1,1,10a,12a-tetramethyl-8-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-1-ium-6a-yl]methyl-trimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,4bR,6aR,10aR,10bS,12aS)-1,1,10a,12a-tetramethyl-8-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-1-ium-6a-yl]methyl-trimethylazanium?
The IUPAC name of [(4aS,4bR,6aR,10aR,10bS,12aS)-1,1,10a,12a-tetramethyl-8-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-1-ium-6a-yl]methyl-trimethylazanium (CID 10395727) is [(4aS,4bR,6aR,10aR,10bS,12aS)-1,1,10a,12a-tetramethyl-8-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-1-ium-6a-yl]methyl-trimethylazanium.
What is the SMILES notation for [(4aS,4bR,6aR,10aR,10bS,12aS)-1,1,10a,12a-tetramethyl-8-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-1-ium-6a-yl]methyl-trimethylazanium?
The canonical SMILES for [(4aS,4bR,6aR,10aR,10bS,12aS)-1,1,10a,12a-tetramethyl-8-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-1-ium-6a-yl]methyl-trimethylazanium is C[C@]12CC[C@H]3[C@@H](CC[C@@]4(C[N+](C)(C)C)CC([N+]5(C)CCCC5)CC[C@]34C)[C@@H]1CCC[N+]2(C)C.
What is the InChIKey of [(4aS,4bR,6aR,10aR,10bS,12aS)-1,1,10a,12a-tetramethyl-8-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-1-ium-6a-yl]methyl-trimethylazanium?
The InChIKey is XJCCUVKQWSULKV-XKIFGYKGSA-N. The full InChI is InChI=1S/C30H58N3/c1-28-16-13-24(33(8)20-9-10-21-33)22-30(28,23-31(3,4)5)18-14-25-26(28)15-17-29(2)27(25)12-11-19-32(29,6)7/h24-27H,9-23H2,1-8H3/q+3/t24?,25-,26+,27+,28-,29+,30+/m1/s1.
What are the key properties of [(4aS,4bR,6aR,10aR,10bS,12aS)-1,1,10a,12a-tetramethyl-8-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-1-ium-6a-yl]methyl-trimethylazanium?
[(4aS,4bR,6aR,10aR,10bS,12aS)-1,1,10a,12a-tetramethyl-8-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-1-ium-6a-yl]methyl-trimethylazanium has a molecular weight of 460.82 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,4bR,6aR,10aR,10bS,12aS)-1,1,10a,12a-tetramethyl-8-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-1-ium-6a-yl]methyl-trimethylazanium is sourced from PubChem (CID 10395727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).