4-[4-[6-[[10-(2,4-diaminophenyl)-3,7-dimethyl-8-(methylamino)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide

C54H66N9O2+ — CID 145241008

IUPAC4-[4-[6-[[10-(2,4-diaminophenyl)-3,7-dimethyl-8-(methylamino)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide
SMILESCNc1cc2c(cc1C)nc1cc(C)c(NCCCCCCNC(=O)c3ccc(-c4ccc(C(=O)NCCCCCCNC5=CCCC=C5C)cc4)cc3)cc1[n+]2-c1ccc(N)cc1N
InChIInChI=1S/C54H65N9O2/c1-36-15-9-10-16-45(36)58-27-11-5-7-13-29-60-53(64)41-21-17-39(18-22-41)40-19-23-42(24-20-40)54(65)61-30-14-8-6-12-28-59-47-35-52-49(32-38(47)3)62-48-31-37(2)46(57-4)34-51(48)63(52)50-26-25-43(55)33-44(50)56/h15-26,31-35,58H,5-14,27-30,55-56H2,1-4H3,(H3,57,59,60,61,64,65)/p+1
InChIKeyLRACBXRBFNRBHG-UHFFFAOYSA-O
MW873.18 g/mol
LogP10.06
Rot. Bonds21

About 4-[4-[6-[[10-(2,4-diaminophenyl)-3,7-dimethyl-8-(methylamino)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide

4-[4-[6-[[10-(2,4-diaminophenyl)-3,7-dimethyl-8-(methylamino)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide (PubChem CID 145241008) has the molecular formula C54H66N9O2+ and a molecular weight of 873.18 g/mol. Its IUPAC name is 4-[4-[6-[[10-(2,4-diaminophenyl)-3,7-dimethyl-8-(methylamino)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide.

Molecular Properties

Compound Name4-[4-[6-[[10-(2,4-diaminophenyl)-3,7-dimethyl-8-(methylamino)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide
PubChem CID145241008
Molecular FormulaC54H66N9O2+
Molecular Weight873.18 g/mol
Exact Mass872.53
IUPAC Name4-[4-[6-[[10-(2,4-diaminophenyl)-3,7-dimethyl-8-(methylamino)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide
SMILESCNc1cc2c(cc1C)nc1cc(C)c(NCCCCCCNC(=O)c3ccc(-c4ccc(C(=O)NCCCCCCNC5=CCCC=C5C)cc4)cc3)cc1[n+]2-c1ccc(N)cc1N
InChIInChI=1S/C54H65N9O2/c1-36-15-9-10-16-45(36)58-27-11-5-7-13-29-60-53(64)41-21-17-39(18-22-41)40-19-23-42(24-20-40)54(65)61-30-14-8-6-12-28-59-47-35-52-49(32-38(47)3)62-48-31-37(2)46(57-4)34-51(48)63(52)50-26-25-43(55)33-44(50)56/h15-26,31-35,58H,5-14,27-30,55-56H2,1-4H3,(H3,57,59,60,61,64,65)/p+1
InChIKeyLRACBXRBFNRBHG-UHFFFAOYSA-O
XLogP10.06
TPSA163.10 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.18
LogP ≤ 510.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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 4-[4-[6-[[10-(2,4-diaminophenyl)-3,7-dimethyl-8-(methylamino)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide with MolForge

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Related Compounds

4-[4-[6-[[8-amino-3,7-dimethyl-10-(4-methylphenyl)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide;[5-amino-4-methyl-2-(methylideneamino)phenyl]-(4-methylphenyl)azanium
CID 145241035
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
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-3,7-dimethyl-10-prop-1-ynylphenazin-10-ium-2-yl)amino]hexyl]-4-[4-[6-[(8-amino-3,7-dimethyl-10-prop-1-ynylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide
CID 145241032
[5-amino-2-[[4-[6-[[4-[4-[6-[(8-amino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]phenyl]-phenylazanium
CID 145240951
N-[6-[[4-(4-amino-2-anilinophenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[(8-amino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide
CID 145240952
[5-amino-2-[[4-[6-[[4-[4-[6-[(8-amino-7-bromo-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]-4-bromophenyl]-phenylazanium
CID 145240798
[5-amino-2-[[4-[6-[[4-[4-[6-[[8-amino-3-methyl-10-phenyl-7-(trifluoromethyl)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]-4-(trifluoromethyl)phenyl]-phenylazanium
CID 145240759
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
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
[5-amino-2-[(E)-[4-[6-[[4-[4-[6-[(6-amino-2,7-dimethyl-10-phenylacridin-10-ium-3-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4-methylphenyl]-phenylazanium
CID 145240824
N-[6-[[2-(4-amino-2-anilino-5-methylphenyl)imino-6-methyl-3H-pyridin-5-yl]amino]hexyl]-4-[4-[6-[(7-amino-2,8-dimethyl-5-phenylpyrido[3,2-b]quinoxalin-5-ium-3-yl)amino]hexylcarbamoyl]phenyl]benzamide
CID 145240659

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[[10-(2,4-diaminophenyl)-3,7-dimethyl-8-(methylamino)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide?
The IUPAC name of 4-[4-[6-[[10-(2,4-diaminophenyl)-3,7-dimethyl-8-(methylamino)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide (CID 145241008) is 4-[4-[6-[[10-(2,4-diaminophenyl)-3,7-dimethyl-8-(methylamino)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide.
What is the SMILES notation for 4-[4-[6-[[10-(2,4-diaminophenyl)-3,7-dimethyl-8-(methylamino)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide?
The canonical SMILES for 4-[4-[6-[[10-(2,4-diaminophenyl)-3,7-dimethyl-8-(methylamino)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide is CNc1cc2c(cc1C)nc1cc(C)c(NCCCCCCNC(=O)c3ccc(-c4ccc(C(=O)NCCCCCCNC5=CCCC=C5C)cc4)cc3)cc1[n+]2-c1ccc(N)cc1N.
What is the InChIKey of 4-[4-[6-[[10-(2,4-diaminophenyl)-3,7-dimethyl-8-(methylamino)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide?
The InChIKey is LRACBXRBFNRBHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H65N9O2/c1-36-15-9-10-16-45(36)58-27-11-5-7-13-29-60-53(64)41-21-17-39(18-22-41)40-19-23-42(24-20-40)54(65)61-30-14-8-6-12-28-59-47-35-52-49(32-38(47)3)62-48-31-37(2)46(57-4)34-51(48)63(52)50-26-25-43(55)33-44(50)56/h15-26,31-35,58H,5-14,27-30,55-56H2,1-4H3,(H3,57,59,60,61,64,65)/p+1.
What are the key properties of 4-[4-[6-[[10-(2,4-diaminophenyl)-3,7-dimethyl-8-(methylamino)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide?
4-[4-[6-[[10-(2,4-diaminophenyl)-3,7-dimethyl-8-(methylamino)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide has a molecular weight of 873.18 g/mol, XLogP of 10.06, 21 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[[10-(2,4-diaminophenyl)-3,7-dimethyl-8-(methylamino)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide is sourced from PubChem (CID 145241008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).