ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium

C27H36N+ — CID 158329451

IUPACethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium
SMILESCC.CC.Cc1c(C)c(C)c2c3ccc[n+](C)c3c3c(C)cccc3c2c1C
InChIInChI=1S/C23H24N.2C2H6/c1-13-9-7-10-18-20(13)23-19(11-8-12-24(23)6)22-17(5)15(3)14(2)16(4)21(18)22;2*1-2/h7-12H,1-6H3;2*1-2H3/q+1;;
InChIKeySKRXZHRSYZVIFN-UHFFFAOYSA-N
MW374.59 g/mol
LogP7.57
Rot. Bonds

About ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium

ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium (PubChem CID 158329451) has the molecular formula C27H36N+ and a molecular weight of 374.59 g/mol. Its IUPAC name is ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium.

Molecular Properties

Compound Nameethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium
PubChem CID158329451
Molecular FormulaC27H36N+
Molecular Weight374.59 g/mol
Exact Mass374.28
IUPAC Nameethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium
SMILESCC.CC.Cc1c(C)c(C)c2c3ccc[n+](C)c3c3c(C)cccc3c2c1C
InChIInChI=1S/C23H24N.2C2H6/c1-13-9-7-10-18-20(13)23-19(11-8-12-24(23)6)22-17(5)15(3)14(2)16(4)21(18)22;2*1-2/h7-12H,1-6H3;2*1-2H3/q+1;;
InChIKeySKRXZHRSYZVIFN-UHFFFAOYSA-N
XLogP7.57
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.59
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyrimidin-1-ium;1-methyl-2-(2-methyl-3-pyridinyl)pyrimidin-1-ium;1-methyl-2-(3-methyl-4-pyridinyl)pyrimidin-1-ium;1-methyl-2-(4-methyl-3-pyridinyl)pyrimidin-1-ium
CID 158791543
1,5,12-trimethyltriphenylene
CID 102264978
1,12-dimethylbenzo[f][1,10]phenanthroline-1,12-diium
CID 123562585
6,9-dimethyl-20-phenyl-16-oxa-9-azoniahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene-19-carbonitrile
CID 176752897
1-methyl-8-(2-methylphenyl)quinolin-1-ium
CID 176621990
1,2,3-trimethylpyridin-1-ium;hydrobromide
CID 18985420
2-(2,6-dimethylphenyl)-1,3-dimethylpyridin-1-ium
CID 123291859
7-[(1Z)-buta-1,3-dienyl]-1,5,6,8-tetramethylquinolin-1-ium
CID 168990372
trimethyl-(14,17,22,24-tetramethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-9-yl)silane
CID 169015559
4,5-dimethylphenanthridin-5-ium;ethane
CID 142008491
ethane;8-methyl-1-oxidoquinolin-1-ium
CID 91532902
ethane;1,2,3-trimethylbenzene
CID 54068667

Frequently Asked Questions

What is the IUPAC name of ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium?
The IUPAC name of ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium (CID 158329451) is ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium.
What is the SMILES notation for ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium?
The canonical SMILES for ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium is CC.CC.Cc1c(C)c(C)c2c3ccc[n+](C)c3c3c(C)cccc3c2c1C.
What is the InChIKey of ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium?
The InChIKey is SKRXZHRSYZVIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N.2C2H6/c1-13-9-7-10-18-20(13)23-19(11-8-12-24(23)6)22-17(5)15(3)14(2)16(4)21(18)22;2*1-2/h7-12H,1-6H3;2*1-2H3/q+1;;.
What are the key properties of ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium?
ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium has a molecular weight of 374.59 g/mol, XLogP of 7.57, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium is sourced from PubChem (CID 158329451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).