2-N-[6-[[4-[4-amino-2-(4-chloroanilino)-5-methylphenyl]imino-6-methylcyclohexa-1,5-dien-1-yl]amino]hexyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine

C46H49Cl2N8+ — CID 145241062

IUPAC2-N-[6-[[4-[4-amino-2-(4-chloroanilino)-5-methylphenyl]imino-6-methylcyclohexa-1,5-dien-1-yl]amino]hexyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine
SMILESCC1=C/C(=N\c2cc(C)c(N)cc2Nc2ccc(Cl)cc2)CC=C1NCCCCCCNc1cc2c(cc1C)nc1cc(C)c(N)cc1[n+]2-c1ccc(Cl)cc1
InChIInChI=1S/C46H48Cl2N8/c1-28-22-41(42(25-37(28)49)53-34-13-9-32(47)10-14-34)54-35-15-18-39(30(3)21-35)51-19-7-5-6-8-20-52-40-27-46-44(24-31(40)4)55-43-23-29(2)38(50)26-45(43)56(46)36-16-11-33(48)12-17-36/h9-14,16-18,21-27,51,53H,5-8,15,19-20,49H2,1-4H3,(H2,50,52)/p+1/b54-35-
InChIKeyZNQLTJDBNBVSNZ-SQSXVUNYSA-O
MW784.86 g/mol
LogP11.37
Rot. Bonds13

About 2-N-[6-[[4-[4-amino-2-(4-chloroanilino)-5-methylphenyl]imino-6-methylcyclohexa-1,5-dien-1-yl]amino]hexyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine

2-N-[6-[[4-[4-amino-2-(4-chloroanilino)-5-methylphenyl]imino-6-methylcyclohexa-1,5-dien-1-yl]amino]hexyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine (PubChem CID 145241062) has the molecular formula C46H49Cl2N8+ and a molecular weight of 784.86 g/mol. Its IUPAC name is 2-N-[6-[[4-[4-amino-2-(4-chloroanilino)-5-methylphenyl]imino-6-methylcyclohexa-1,5-dien-1-yl]amino]hexyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine.

Molecular Properties

Compound Name2-N-[6-[[4-[4-amino-2-(4-chloroanilino)-5-methylphenyl]imino-6-methylcyclohexa-1,5-dien-1-yl]amino]hexyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine
PubChem CID145241062
Molecular FormulaC46H49Cl2N8+
Molecular Weight784.86 g/mol
Exact Mass783.35
IUPAC Name2-N-[6-[[4-[4-amino-2-(4-chloroanilino)-5-methylphenyl]imino-6-methylcyclohexa-1,5-dien-1-yl]amino]hexyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine
SMILESCC1=C/C(=N\c2cc(C)c(N)cc2Nc2ccc(Cl)cc2)CC=C1NCCCCCCNc1cc2c(cc1C)nc1cc(C)c(N)cc1[n+]2-c1ccc(Cl)cc1
InChIInChI=1S/C46H48Cl2N8/c1-28-22-41(42(25-37(28)49)53-34-13-9-32(47)10-14-34)54-35-15-18-39(30(3)21-35)51-19-7-5-6-8-20-52-40-27-46-44(24-31(40)4)55-43-23-29(2)38(50)26-45(43)56(46)36-16-11-33(48)12-17-36/h9-14,16-18,21-27,51,53H,5-8,15,19-20,49H2,1-4H3,(H2,50,52)/p+1/b54-35-
InChIKeyZNQLTJDBNBVSNZ-SQSXVUNYSA-O
XLogP11.37
TPSA117.26 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.86
LogP ≤ 511.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-N-[6-[[4-[4-amino-2-(4-chloroanilino)-5-methylphenyl]imino-6-methylcyclohexa-1,5-dien-1-yl]amino]hexyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[6-[[4-[4-amino-2-(4-chloroanilino)-5-methylphenyl]imino-6-methylcyclohexa-1,5-dien-1-yl]amino]hexyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine?
The IUPAC name of 2-N-[6-[[4-[4-amino-2-(4-chloroanilino)-5-methylphenyl]imino-6-methylcyclohexa-1,5-dien-1-yl]amino]hexyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine (CID 145241062) is 2-N-[6-[[4-[4-amino-2-(4-chloroanilino)-5-methylphenyl]imino-6-methylcyclohexa-1,5-dien-1-yl]amino]hexyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine.
What is the SMILES notation for 2-N-[6-[[4-[4-amino-2-(4-chloroanilino)-5-methylphenyl]imino-6-methylcyclohexa-1,5-dien-1-yl]amino]hexyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine?
The canonical SMILES for 2-N-[6-[[4-[4-amino-2-(4-chloroanilino)-5-methylphenyl]imino-6-methylcyclohexa-1,5-dien-1-yl]amino]hexyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine is CC1=C/C(=N\c2cc(C)c(N)cc2Nc2ccc(Cl)cc2)CC=C1NCCCCCCNc1cc2c(cc1C)nc1cc(C)c(N)cc1[n+]2-c1ccc(Cl)cc1.
What is the InChIKey of 2-N-[6-[[4-[4-amino-2-(4-chloroanilino)-5-methylphenyl]imino-6-methylcyclohexa-1,5-dien-1-yl]amino]hexyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine?
The InChIKey is ZNQLTJDBNBVSNZ-SQSXVUNYSA-O. The full InChI is InChI=1S/C46H48Cl2N8/c1-28-22-41(42(25-37(28)49)53-34-13-9-32(47)10-14-34)54-35-15-18-39(30(3)21-35)51-19-7-5-6-8-20-52-40-27-46-44(24-31(40)4)55-43-23-29(2)38(50)26-45(43)56(46)36-16-11-33(48)12-17-36/h9-14,16-18,21-27,51,53H,5-8,15,19-20,49H2,1-4H3,(H2,50,52)/p+1/b54-35-.
What are the key properties of 2-N-[6-[[4-[4-amino-2-(4-chloroanilino)-5-methylphenyl]imino-6-methylcyclohexa-1,5-dien-1-yl]amino]hexyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine?
2-N-[6-[[4-[4-amino-2-(4-chloroanilino)-5-methylphenyl]imino-6-methylcyclohexa-1,5-dien-1-yl]amino]hexyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine has a molecular weight of 784.86 g/mol, XLogP of 11.37, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[6-[[4-[4-amino-2-(4-chloroanilino)-5-methylphenyl]imino-6-methylcyclohexa-1,5-dien-1-yl]amino]hexyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine is sourced from PubChem (CID 145241062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).