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

C64H69N10O2+ — CID 145240952

IUPACN-[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
SMILESCC1=C/C(=N\c2ccc(N)cc2Nc2ccccc2)CC=C1NCCCCCCNC(=O)c1ccc(-c2ccc(C(=O)NCCCCCCNc3cc4c(cc3C)nc3ccc(N)cc3[n+]4-c3ccccc3)cc2)cc1
InChIInChI=1S/C64H68N10O2/c1-44-39-53(72-56-32-29-50(65)41-59(56)71-52-17-9-7-10-18-52)31-34-55(44)67-35-13-3-5-15-37-69-63(75)48-25-21-46(22-26-48)47-23-27-49(28-24-47)64(76)70-38-16-6-4-14-36-68-58-43-62-60(40-45(58)2)73-57-33-30-51(66)42-61(57)74(62)54-19-11-8-12-20-54/h7-12,17-30,32-34,39-43,67,71H,3-6,13-16,31,35-38,65H2,1-2H3,(H4,66,68,69,70,75,76)/p+1/b72-53-
InChIKeyHQENCEUBAFXUOA-VQUCIDHNSA-O
MW1010.32 g/mol
LogP12.84
Rot. Bonds23

About 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

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 (PubChem CID 145240952) has the molecular formula C64H69N10O2+ and a molecular weight of 1010.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID145240952
Molecular FormulaC64H69N10O2+
Molecular Weight1010.32 g/mol
Exact Mass1009.56
IUPAC NameN-[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
SMILESCC1=C/C(=N\c2ccc(N)cc2Nc2ccccc2)CC=C1NCCCCCCNC(=O)c1ccc(-c2ccc(C(=O)NCCCCCCNc3cc4c(cc3C)nc3ccc(N)cc3[n+]4-c3ccccc3)cc2)cc1
InChIInChI=1S/C64H68N10O2/c1-44-39-53(72-56-32-29-50(65)41-59(56)71-52-17-9-7-10-18-52)31-34-55(44)67-35-13-3-5-15-37-69-63(75)48-25-21-46(22-26-48)47-23-27-49(28-24-47)64(76)70-38-16-6-4-14-36-68-58-43-62-60(40-45(58)2)73-57-33-30-51(66)42-61(57)74(62)54-19-11-8-12-20-54/h7-12,17-30,32-34,39-43,67,71H,3-6,13-16,31,35-38,65H2,1-2H3,(H4,66,68,69,70,75,76)/p+1/b72-53-
InChIKeyHQENCEUBAFXUOA-VQUCIDHNSA-O
XLogP12.84
TPSA175.46 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.32
LogP ≤ 512.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C/C(=N\c2ccc(N)cc2Nc2ccccc2)CC=C1NCCCCCCNC(=O)c1ccc(-c2ccc(C(=O)NCCCCCCNc3cc4c(cc3C)nc3ccc(N)cc3[n+]4-c3ccccc3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is HQENCEUBAFXUOA-VQUCIDHNSA-O. The full InChI is InChI=1S/C64H68N10O2/c1-44-39-53(72-56-32-29-50(65)41-59(56)71-52-17-9-7-10-18-52)31-34-55(44)67-35-13-3-5-15-37-69-63(75)48-25-21-46(22-26-48)47-23-27-49(28-24-47)64(76)70-38-16-6-4-14-36-68-58-43-62-60(40-45(58)2)73-57-33-30-51(66)42-61(57)74(62)54-19-11-8-12-20-54/h7-12,17-30,32-34,39-43,67,71H,3-6,13-16,31,35-38,65H2,1-2H3,(H4,66,68,69,70,75,76)/p+1/b72-53-.
What are the key properties of 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?
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 has a molecular weight of 1010.32 g/mol, XLogP of 12.84, 23 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145240952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).