2-N-[7-[8-amino-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2-yl]heptyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine dichloride

C47H47Cl4N7 — CID 157406360

IUPAC2-N-[7-[8-amino-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2-yl]heptyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine dichloride
SMILESCc1cc2nc3cc(C)c(CCCCCCCNc4cc5c(cc4C)nc4cc(C)c(N)cc4[n+]5-c4ccc(Cl)cc4)cc3[n+](-c3ccc(Cl)cc3)c2cc1N.[Cl-].[Cl-]
InChIInChI=1S/C47H45Cl2N7.2ClH/c1-28-20-40-44(55(35-15-11-33(48)12-16-35)45-25-37(50)29(2)21-41(45)53-40)24-32(28)10-8-6-5-7-9-19-52-39-27-47-43(23-31(39)4)54-42-22-30(3)38(51)26-46(42)56(47)36-17-13-34(49)14-18-36;;/h11-18,20-27,50H,5-10,19H2,1-4H3,(H2,51,52);2*1H
InChIKeyAZCQKSJLXALWAV-UHFFFAOYSA-N
MW851.75 g/mol
LogP4.96
Rot. Bonds11

About 2-N-[7-[8-amino-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2-yl]heptyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine dichloride

2-N-[7-[8-amino-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2-yl]heptyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine dichloride (PubChem CID 157406360) has the molecular formula C47H47Cl4N7 and a molecular weight of 851.75 g/mol. Its IUPAC name is 2-N-[7-[8-amino-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2-yl]heptyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine dichloride.

Molecular Properties

Compound Name2-N-[7-[8-amino-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2-yl]heptyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine dichloride
PubChem CID157406360
Molecular FormulaC47H47Cl4N7
Molecular Weight851.75 g/mol
Exact Mass849.26
IUPAC Name2-N-[7-[8-amino-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2-yl]heptyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine dichloride
SMILESCc1cc2nc3cc(C)c(CCCCCCCNc4cc5c(cc4C)nc4cc(C)c(N)cc4[n+]5-c4ccc(Cl)cc4)cc3[n+](-c3ccc(Cl)cc3)c2cc1N.[Cl-].[Cl-]
InChIInChI=1S/C47H45Cl2N7.2ClH/c1-28-20-40-44(55(35-15-11-33(48)12-16-35)45-25-37(50)29(2)21-41(45)53-40)24-32(28)10-8-6-5-7-9-19-52-39-27-47-43(23-31(39)4)54-42-22-30(3)38(51)26-46(42)56(47)36-17-13-34(49)14-18-36;;/h11-18,20-27,50H,5-10,19H2,1-4H3,(H2,51,52);2*1H
InChIKeyAZCQKSJLXALWAV-UHFFFAOYSA-N
XLogP4.96
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500851.75
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-N-[7-[8-amino-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2-yl]heptyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine dichloride with MolForge

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Related Compounds

2-N-[9-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)nonyl]-3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;1,8-dibromooctane;3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine;dichloride
CID 158105458
4-[4-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octanoyl]phenyl]-N-[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)heptyl]benzamide dichloride
CID 160961939
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
6-[5-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octanoyl]-2-pyridinyl]-N-[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)heptyl]pyridine-3-carboxamide
CID 160776568
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
10-[4-[8-[4-(3,7-diamino-2,8-dimethylphenazin-5-ium-5-yl)phenyl]octyl]phenyl]-3,7-dimethylphenazin-10-ium-2,8-diamine
CID 126542346
N-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexyl]-4-[4-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide
CID 145240967
N-[6-[(8-amino-7-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexyl]-4-[4-[6-[(8-amino-7-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide
CID 145240948
N-[6-[(8-amino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexyl]-4-[4-[6-[(8-amino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide
CID 126543338
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
[4,5-diamino-2-[[4-[8-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]octylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]phenyl]-phenylazanium
CID 145240828
3-methyl-10-phenylphenazin-10-ium-2,8-diamine
CID 138606760

Frequently Asked Questions

What is the IUPAC name of 2-N-[7-[8-amino-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2-yl]heptyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine dichloride?
The IUPAC name of 2-N-[7-[8-amino-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2-yl]heptyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine dichloride (CID 157406360) is 2-N-[7-[8-amino-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2-yl]heptyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine dichloride.
What is the SMILES notation for 2-N-[7-[8-amino-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2-yl]heptyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine dichloride?
The canonical SMILES for 2-N-[7-[8-amino-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2-yl]heptyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine dichloride is Cc1cc2nc3cc(C)c(CCCCCCCNc4cc5c(cc4C)nc4cc(C)c(N)cc4[n+]5-c4ccc(Cl)cc4)cc3[n+](-c3ccc(Cl)cc3)c2cc1N.[Cl-].[Cl-].
What is the InChIKey of 2-N-[7-[8-amino-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2-yl]heptyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine dichloride?
The InChIKey is AZCQKSJLXALWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45Cl2N7.2ClH/c1-28-20-40-44(55(35-15-11-33(48)12-16-35)45-25-37(50)29(2)21-41(45)53-40)24-32(28)10-8-6-5-7-9-19-52-39-27-47-43(23-31(39)4)54-42-22-30(3)38(51)26-46(42)56(47)36-17-13-34(49)14-18-36;;/h11-18,20-27,50H,5-10,19H2,1-4H3,(H2,51,52);2*1H.
What are the key properties of 2-N-[7-[8-amino-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2-yl]heptyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine dichloride?
2-N-[7-[8-amino-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2-yl]heptyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine dichloride has a molecular weight of 851.75 g/mol, XLogP of 4.96, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[7-[8-amino-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2-yl]heptyl]-10-(4-chlorophenyl)-3,7-dimethylphenazin-10-ium-2,8-diamine dichloride is sourced from PubChem (CID 157406360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).