(3aS,11bR)-1,2,3-trimethyl-3a,11b-dihydrophenanthro[9,10-d]imidazol-3-ium

C18H19N2+ — CID 176815409

IUPAC(3aS,11bR)-1,2,3-trimethyl-3a,11b-dihydrophenanthro[9,10-d]imidazol-3-ium
SMILESCC1=[N+](C)[C@H]2c3ccccc3-c3ccccc3[C@H]2N1C
InChIInChI=1S/C18H19N2/c1-12-19(2)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)18(17)20(12)3/h4-11,17-18H,1-3H3/q+1/t17-,18+
InChIKeyOEZONESJVJIHRO-HDICACEKSA-N
MW263.36 g/mol
LogP3.46
Rot. Bonds

About (3aS,11bR)-1,2,3-trimethyl-3a,11b-dihydrophenanthro[9,10-d]imidazol-3-ium

(3aS,11bR)-1,2,3-trimethyl-3a,11b-dihydrophenanthro[9,10-d]imidazol-3-ium (PubChem CID 176815409) has the molecular formula C18H19N2+ and a molecular weight of 263.36 g/mol. Its IUPAC name is (3aS,11bR)-1,2,3-trimethyl-3a,11b-dihydrophenanthro[9,10-d]imidazol-3-ium.

Molecular Properties

Compound Name(3aS,11bR)-1,2,3-trimethyl-3a,11b-dihydrophenanthro[9,10-d]imidazol-3-ium
PubChem CID176815409
Molecular FormulaC18H19N2+
Molecular Weight263.36 g/mol
Exact Mass263.15
IUPAC Name(3aS,11bR)-1,2,3-trimethyl-3a,11b-dihydrophenanthro[9,10-d]imidazol-3-ium
SMILESCC1=[N+](C)[C@H]2c3ccccc3-c3ccccc3[C@H]2N1C
InChIInChI=1S/C18H19N2/c1-12-19(2)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)18(17)20(12)3/h4-11,17-18H,1-3H3/q+1/t17-,18+
InChIKeyOEZONESJVJIHRO-HDICACEKSA-N
XLogP3.46
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 169301704
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1,3-dimethyl-1H-indene;ethane
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CID 18430512
CID 18430512
diethyl(9H-fluoren-9-yl)sulfanium
CID 140825236
9-[2-(9H-fluoren-9-yl)propan-2-yl]-9H-fluorene
CID 22619280
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9-fluoro-9H-fluorene
CID 12685099

Frequently Asked Questions

What is the IUPAC name of (3aS,11bR)-1,2,3-trimethyl-3a,11b-dihydrophenanthro[9,10-d]imidazol-3-ium?
The IUPAC name of (3aS,11bR)-1,2,3-trimethyl-3a,11b-dihydrophenanthro[9,10-d]imidazol-3-ium (CID 176815409) is (3aS,11bR)-1,2,3-trimethyl-3a,11b-dihydrophenanthro[9,10-d]imidazol-3-ium.
What is the SMILES notation for (3aS,11bR)-1,2,3-trimethyl-3a,11b-dihydrophenanthro[9,10-d]imidazol-3-ium?
The canonical SMILES for (3aS,11bR)-1,2,3-trimethyl-3a,11b-dihydrophenanthro[9,10-d]imidazol-3-ium is CC1=[N+](C)[C@H]2c3ccccc3-c3ccccc3[C@H]2N1C.
What is the InChIKey of (3aS,11bR)-1,2,3-trimethyl-3a,11b-dihydrophenanthro[9,10-d]imidazol-3-ium?
The InChIKey is OEZONESJVJIHRO-HDICACEKSA-N. The full InChI is InChI=1S/C18H19N2/c1-12-19(2)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)18(17)20(12)3/h4-11,17-18H,1-3H3/q+1/t17-,18+.
What are the key properties of (3aS,11bR)-1,2,3-trimethyl-3a,11b-dihydrophenanthro[9,10-d]imidazol-3-ium?
(3aS,11bR)-1,2,3-trimethyl-3a,11b-dihydrophenanthro[9,10-d]imidazol-3-ium has a molecular weight of 263.36 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,11bR)-1,2,3-trimethyl-3a,11b-dihydrophenanthro[9,10-d]imidazol-3-ium is sourced from PubChem (CID 176815409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).