ethane;9-methyl-N,7-diphenylbenzo[a]acridin-7-ium-5-amine

C34H35N2+ — CID 167616265

IUPACethane;9-methyl-N,7-diphenylbenzo[a]acridin-7-ium-5-amine
SMILESCC.CC.Cc1ccc2cc3c4ccccc4c(Nc4ccccc4)cc3[n+](-c3ccccc3)c2c1
InChIInChI=1S/C30H22N2.2C2H6/c1-21-16-17-22-19-27-25-14-8-9-15-26(25)28(31-23-10-4-2-5-11-23)20-30(27)32(29(22)18-21)24-12-6-3-7-13-24;2*1-2/h2-20H,1H3;2*1-2H3/p+1
InChIKeyLUALESOJJUZEJU-UHFFFAOYSA-O
MW471.67 g/mol
LogP9.53
Rot. Bonds3

About ethane;9-methyl-N,7-diphenylbenzo[a]acridin-7-ium-5-amine

ethane;9-methyl-N,7-diphenylbenzo[a]acridin-7-ium-5-amine (PubChem CID 167616265) has the molecular formula C34H35N2+ and a molecular weight of 471.67 g/mol. Its IUPAC name is ethane;9-methyl-N,7-diphenylbenzo[a]acridin-7-ium-5-amine.

Molecular Properties

Compound Nameethane;9-methyl-N,7-diphenylbenzo[a]acridin-7-ium-5-amine
PubChem CID167616265
Molecular FormulaC34H35N2+
Molecular Weight471.67 g/mol
Exact Mass471.28
IUPAC Nameethane;9-methyl-N,7-diphenylbenzo[a]acridin-7-ium-5-amine
SMILESCC.CC.Cc1ccc2cc3c4ccccc4c(Nc4ccccc4)cc3[n+](-c3ccccc3)c2c1
InChIInChI=1S/C30H22N2.2C2H6/c1-21-16-17-22-19-27-25-14-8-9-15-26(25)28(31-23-10-4-2-5-11-23)20-30(27)32(29(22)18-21)24-12-6-3-7-13-24;2*1-2/h2-20H,1H3;2*1-2H3/p+1
InChIKeyLUALESOJJUZEJU-UHFFFAOYSA-O
XLogP9.53
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.67
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

bis(N,7-diphenyl-9-piperidin-1-ylbenzo[a]phenazin-7-ium-5-amine);N,7-diphenyl-9-pyrrolidin-1-ylbenzo[a]phenazin-7-ium-5-amine;8-methyl-N,10-diphenylphenazin-10-ium-2-amine;2-N,8-N,10-triphenylphenazin-10-ium-2,8-diamine
CID 161373063
7-phenylbenzo[a]acridin-7-ium
CID 27162029
10-methylsulfonyl-5-N,7-diphenylbenzo[a]phenazin-7-ium-5,9-diamine
CID 158495381
ethane;methane;2-methyl-N-phenylaniline;7-methyl-N-phenylnaphthalen-1-amine
CID 158921504
1-N,4-N-diphenylnaphthalene-1,4-diamine
CID 21408089
2-N,3-N,5-triphenylphenazin-5-ium-2,3,7-triamine chloride
CID 6454948
3-tert-butyl-6-methyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium
CID 134553232
4-N-(2-tert-butyl-4-methylphenyl)-1-N-phenylbenzene-1,4-diamine
CID 167009511
2-methyl-N-(4-methylphenyl)benzo[h]quinolin-1-ium-4-amine chloride
CID 75366848
2-[2-(2-anilino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-N-phenylaniline
CID 87997946
2-(1H-imidazol-2-yl)-5-methyl-N-phenylaniline
CID 155100435
ethane;2-methyltriphenylene
CID 91569125

Frequently Asked Questions

What is the IUPAC name of ethane;9-methyl-N,7-diphenylbenzo[a]acridin-7-ium-5-amine?
The IUPAC name of ethane;9-methyl-N,7-diphenylbenzo[a]acridin-7-ium-5-amine (CID 167616265) is ethane;9-methyl-N,7-diphenylbenzo[a]acridin-7-ium-5-amine.
What is the SMILES notation for ethane;9-methyl-N,7-diphenylbenzo[a]acridin-7-ium-5-amine?
The canonical SMILES for ethane;9-methyl-N,7-diphenylbenzo[a]acridin-7-ium-5-amine is CC.CC.Cc1ccc2cc3c4ccccc4c(Nc4ccccc4)cc3[n+](-c3ccccc3)c2c1.
What is the InChIKey of ethane;9-methyl-N,7-diphenylbenzo[a]acridin-7-ium-5-amine?
The InChIKey is LUALESOJJUZEJU-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H22N2.2C2H6/c1-21-16-17-22-19-27-25-14-8-9-15-26(25)28(31-23-10-4-2-5-11-23)20-30(27)32(29(22)18-21)24-12-6-3-7-13-24;2*1-2/h2-20H,1H3;2*1-2H3/p+1.
What are the key properties of ethane;9-methyl-N,7-diphenylbenzo[a]acridin-7-ium-5-amine?
ethane;9-methyl-N,7-diphenylbenzo[a]acridin-7-ium-5-amine has a molecular weight of 471.67 g/mol, XLogP of 9.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;9-methyl-N,7-diphenylbenzo[a]acridin-7-ium-5-amine is sourced from PubChem (CID 167616265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).