10-methylsulfonyl-5-N,7-diphenylbenzo[a]phenazin-7-ium-5,9-diamine

C29H23N4O2S+ — CID 158495381

IUPAC10-methylsulfonyl-5-N,7-diphenylbenzo[a]phenazin-7-ium-5,9-diamine
SMILESCS(=O)(=O)c1cc2nc3c4ccccc4c(Nc4ccccc4)cc3[n+](-c3ccccc3)c2cc1N
InChIInChI=1S/C29H22N4O2S/c1-36(34,35)28-18-25-26(16-23(28)30)33(20-12-6-3-7-13-20)27-17-24(31-19-10-4-2-5-11-19)21-14-8-9-15-22(21)29(27)32-25/h2-18H,1H3,(H2,30,31)/p+1
InChIKeyUDFLHVPERFPBGB-UHFFFAOYSA-O
MW491.60 g/mol
LogP5.55
Rot. Bonds4

About 10-methylsulfonyl-5-N,7-diphenylbenzo[a]phenazin-7-ium-5,9-diamine

10-methylsulfonyl-5-N,7-diphenylbenzo[a]phenazin-7-ium-5,9-diamine (PubChem CID 158495381) has the molecular formula C29H23N4O2S+ and a molecular weight of 491.60 g/mol. Its IUPAC name is 10-methylsulfonyl-5-N,7-diphenylbenzo[a]phenazin-7-ium-5,9-diamine.

Molecular Properties

Compound Name10-methylsulfonyl-5-N,7-diphenylbenzo[a]phenazin-7-ium-5,9-diamine
PubChem CID158495381
Molecular FormulaC29H23N4O2S+
Molecular Weight491.60 g/mol
Exact Mass491.15
IUPAC Name10-methylsulfonyl-5-N,7-diphenylbenzo[a]phenazin-7-ium-5,9-diamine
SMILESCS(=O)(=O)c1cc2nc3c4ccccc4c(Nc4ccccc4)cc3[n+](-c3ccccc3)c2cc1N
InChIInChI=1S/C29H22N4O2S/c1-36(34,35)28-18-25-26(16-23(28)30)33(20-12-6-3-7-13-20)27-17-24(31-19-10-4-2-5-11-19)21-14-8-9-15-22(21)29(27)32-25/h2-18H,1H3,(H2,30,31)/p+1
InChIKeyUDFLHVPERFPBGB-UHFFFAOYSA-O
XLogP5.55
TPSA88.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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

2-N,3-N,5-triphenylphenazin-5-ium-2,3,7-triamine chloride
CID 6454948
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
ethane;9-methyl-N,7-diphenylbenzo[a]acridin-7-ium-5-amine
CID 167616265
sodium;9-N-benzyl-5-N-[4-(diethylamino)benzene-5-id-1-yl]-9-N-ethyl-7-phenylbenzo[a]phenazin-7-ium-5,9-diamine;sulfur trioxide
CID 159641177
8-N,3-dimethyl-10-phenylphenazin-10-ium-2,8-diamine
CID 138606758
7-N-[8-[[4-(4,5-diamino-2-anilinophenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]amino]octyl]-8-methyl-5-phenylphenazin-5-ium-2,3,7-triamine
CID 145240829
2-N-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octyl]-1,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine
CID 118279031
2-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]-1-[4-[4-[4-[2-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]acetyl]phenyl]phenyl]phenyl]ethanone
CID 118287503
1-N,10-diphenylphenazin-10-ium-1,8-diamine
CID 101478710
3-methyl-10-phenylphenazin-10-ium-2,8-diamine
CID 138606760
2-methyl-4-methylsulfonylquinoline
CID 4189252
1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione
CID 58420795

Frequently Asked Questions

What is the IUPAC name of 10-methylsulfonyl-5-N,7-diphenylbenzo[a]phenazin-7-ium-5,9-diamine?
The IUPAC name of 10-methylsulfonyl-5-N,7-diphenylbenzo[a]phenazin-7-ium-5,9-diamine (CID 158495381) is 10-methylsulfonyl-5-N,7-diphenylbenzo[a]phenazin-7-ium-5,9-diamine.
What is the SMILES notation for 10-methylsulfonyl-5-N,7-diphenylbenzo[a]phenazin-7-ium-5,9-diamine?
The canonical SMILES for 10-methylsulfonyl-5-N,7-diphenylbenzo[a]phenazin-7-ium-5,9-diamine is CS(=O)(=O)c1cc2nc3c4ccccc4c(Nc4ccccc4)cc3[n+](-c3ccccc3)c2cc1N.
What is the InChIKey of 10-methylsulfonyl-5-N,7-diphenylbenzo[a]phenazin-7-ium-5,9-diamine?
The InChIKey is UDFLHVPERFPBGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H22N4O2S/c1-36(34,35)28-18-25-26(16-23(28)30)33(20-12-6-3-7-13-20)27-17-24(31-19-10-4-2-5-11-19)21-14-8-9-15-22(21)29(27)32-25/h2-18H,1H3,(H2,30,31)/p+1.
What are the key properties of 10-methylsulfonyl-5-N,7-diphenylbenzo[a]phenazin-7-ium-5,9-diamine?
10-methylsulfonyl-5-N,7-diphenylbenzo[a]phenazin-7-ium-5,9-diamine has a molecular weight of 491.60 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methylsulfonyl-5-N,7-diphenylbenzo[a]phenazin-7-ium-5,9-diamine is sourced from PubChem (CID 158495381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).