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

C64H71N12O2+ — CID 145240659

IUPACN-[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
SMILESCC1=N/C(=N/c2cc(C)c(N)cc2Nc2ccccc2)CC=C1NCCCCCCNC(=O)c1ccc(-c2ccc(C(=O)NCCCCCCNc3cc4c(nc3C)nc3cc(C)c(N)cc3[n+]4-c3ccccc3)cc2)cc1
InChIInChI=1S/C64H70N12O2/c1-42-37-56(57(39-52(42)65)73-50-19-11-9-12-20-50)74-61-32-31-54(44(3)71-61)67-33-15-5-7-17-35-69-63(77)48-27-23-46(24-28-48)47-25-29-49(30-26-47)64(78)70-36-18-8-6-16-34-68-55-41-60-62(72-45(55)4)75-58-38-43(2)53(66)40-59(58)76(60)51-21-13-10-14-22-51/h9-14,19-31,37-41,67,73H,5-8,15-18,32-36,65H2,1-4H3,(H4,66,68,69,70,77,78)/p+1/b74-61+
InChIKeyGOTYAXYWMSSHGT-HTUGGFBXSA-O
MW1040.35 g/mol
LogP12.32
Rot. Bonds23

About 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

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 (PubChem CID 145240659) has the molecular formula C64H71N12O2+ and a molecular weight of 1040.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID145240659
Molecular FormulaC64H71N12O2+
Molecular Weight1040.35 g/mol
Exact Mass1039.58
IUPAC NameN-[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
SMILESCC1=N/C(=N/c2cc(C)c(N)cc2Nc2ccccc2)CC=C1NCCCCCCNC(=O)c1ccc(-c2ccc(C(=O)NCCCCCCNc3cc4c(nc3C)nc3cc(C)c(N)cc3[n+]4-c3ccccc3)cc2)cc1
InChIInChI=1S/C64H70N12O2/c1-42-37-56(57(39-52(42)65)73-50-19-11-9-12-20-50)74-61-32-31-54(44(3)71-61)67-33-15-5-7-17-35-69-63(77)48-27-23-46(24-28-48)47-25-29-49(30-26-47)64(78)70-36-18-8-6-16-34-68-55-41-60-62(72-45(55)4)75-58-38-43(2)53(66)40-59(58)76(60)51-21-13-10-14-22-51/h9-14,19-31,37-41,67,73H,5-8,15-18,32-36,65H2,1-4H3,(H4,66,68,69,70,77,78)/p+1/b74-61+
InChIKeyGOTYAXYWMSSHGT-HTUGGFBXSA-O
XLogP12.32
TPSA200.71 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.35
LogP ≤ 512.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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-[[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 with MolForge

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Related Compounds

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
N-[7-[4-(4-amino-2-anilino-5-methylphenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]-7-oxoheptyl]-4-[4-[[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)-7-oxoheptyl]carbamoyl]phenyl]benzamide
CID 145240693
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
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
[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
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
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
[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
[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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=N/C(=N/c2cc(C)c(N)cc2Nc2ccccc2)CC=C1NCCCCCCNC(=O)c1ccc(-c2ccc(C(=O)NCCCCCCNc3cc4c(nc3C)nc3cc(C)c(N)cc3[n+]4-c3ccccc3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is GOTYAXYWMSSHGT-HTUGGFBXSA-O. The full InChI is InChI=1S/C64H70N12O2/c1-42-37-56(57(39-52(42)65)73-50-19-11-9-12-20-50)74-61-32-31-54(44(3)71-61)67-33-15-5-7-17-35-69-63(77)48-27-23-46(24-28-48)47-25-29-49(30-26-47)64(78)70-36-18-8-6-16-34-68-55-41-60-62(72-45(55)4)75-58-38-43(2)53(66)40-59(58)76(60)51-21-13-10-14-22-51/h9-14,19-31,37-41,67,73H,5-8,15-18,32-36,65H2,1-4H3,(H4,66,68,69,70,77,78)/p+1/b74-61+.
What are the key properties of 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?
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 has a molecular weight of 1040.35 g/mol, XLogP of 12.32, 23 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145240659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).