N-[6-[[4-[2-anilino-4-(dimethylamino)-5-methylphenyl]imino-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[[8-(dimethylamino)-1,7-dimethyl-10-phenylphenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]benzamide

C71H81N10O2+ — CID 126543386

IUPACN-[6-[[4-[2-anilino-4-(dimethylamino)-5-methylphenyl]imino-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[[8-(dimethylamino)-1,7-dimethyl-10-phenylphenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]benzamide
SMILESC=C1C(C)=C(NCCCCCCNC(=O)c2ccc(-c3ccc(C(=O)NCCCCCCNc4ccc5nc6cc(C)c(N(C)C)cc6[n+](-c6ccccc6)c5c4C)cc3)cc2)C=C/C1=N\c1cc(C)c(N(C)C)cc1Nc1ccccc1
InChIInChI=1S/C71H80N10O2/c1-48-44-63(64(46-66(48)79(6)7)76-57-24-16-14-17-25-57)77-61-38-36-59(50(3)51(61)4)72-40-20-10-12-22-42-74-70(82)55-32-28-53(29-33-55)54-30-34-56(35-31-54)71(83)75-43-23-13-11-21-41-73-60-37-39-62-69(52(60)5)81(58-26-18-15-19-27-58)68-47-67(80(8)9)49(2)45-65(68)78-62/h14-19,24-39,44-47,72,76H,4,10-13,20-23,40-43H2,1-3,5-9H3,(H2,74,75,82,83)/p+1/b77-61+
InChIKeyABOIYULUGYHVQN-AOTULVGNSA-O
MW1106.50 g/mol
LogP14.59
Rot. Bonds25

About N-[6-[[4-[2-anilino-4-(dimethylamino)-5-methylphenyl]imino-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[[8-(dimethylamino)-1,7-dimethyl-10-phenylphenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]benzamide

N-[6-[[4-[2-anilino-4-(dimethylamino)-5-methylphenyl]imino-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[[8-(dimethylamino)-1,7-dimethyl-10-phenylphenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]benzamide (PubChem CID 126543386) has the molecular formula C71H81N10O2+ and a molecular weight of 1106.50 g/mol. Its IUPAC name is N-[6-[[4-[2-anilino-4-(dimethylamino)-5-methylphenyl]imino-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[[8-(dimethylamino)-1,7-dimethyl-10-phenylphenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[6-[[4-[2-anilino-4-(dimethylamino)-5-methylphenyl]imino-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[[8-(dimethylamino)-1,7-dimethyl-10-phenylphenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]benzamide
PubChem CID126543386
Molecular FormulaC71H81N10O2+
Molecular Weight1106.50 g/mol
Exact Mass1105.65
IUPAC NameN-[6-[[4-[2-anilino-4-(dimethylamino)-5-methylphenyl]imino-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[[8-(dimethylamino)-1,7-dimethyl-10-phenylphenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]benzamide
SMILESC=C1C(C)=C(NCCCCCCNC(=O)c2ccc(-c3ccc(C(=O)NCCCCCCNc4ccc5nc6cc(C)c(N(C)C)cc6[n+](-c6ccccc6)c5c4C)cc3)cc2)C=C/C1=N\c1cc(C)c(N(C)C)cc1Nc1ccccc1
InChIInChI=1S/C71H80N10O2/c1-48-44-63(64(46-66(48)79(6)7)76-57-24-16-14-17-25-57)77-61-38-36-59(50(3)51(61)4)72-40-20-10-12-22-42-74-70(82)55-32-28-53(29-33-55)54-30-34-56(35-31-54)71(83)75-43-23-13-11-21-41-73-60-37-39-62-69(52(60)5)81(58-26-18-15-19-27-58)68-47-67(80(8)9)49(2)45-65(68)78-62/h14-19,24-39,44-47,72,76H,4,10-13,20-23,40-43H2,1-3,5-9H3,(H2,74,75,82,83)/p+1/b77-61+
InChIKeyABOIYULUGYHVQN-AOTULVGNSA-O
XLogP14.59
TPSA129.90 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.50
LogP ≤ 514.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-anilino-4-(dimethylamino)-5-methylphenyl]imino-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[[8-(dimethylamino)-1,7-dimethyl-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-[2-anilino-4-(dimethylamino)-5-methylphenyl]imino-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[[8-(dimethylamino)-1,7-dimethyl-10-phenylphenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]benzamide?
The IUPAC name of N-[6-[[4-[2-anilino-4-(dimethylamino)-5-methylphenyl]imino-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[[8-(dimethylamino)-1,7-dimethyl-10-phenylphenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]benzamide (CID 126543386) is N-[6-[[4-[2-anilino-4-(dimethylamino)-5-methylphenyl]imino-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[[8-(dimethylamino)-1,7-dimethyl-10-phenylphenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]benzamide.
What is the SMILES notation for N-[6-[[4-[2-anilino-4-(dimethylamino)-5-methylphenyl]imino-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[[8-(dimethylamino)-1,7-dimethyl-10-phenylphenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]benzamide?
The canonical SMILES for N-[6-[[4-[2-anilino-4-(dimethylamino)-5-methylphenyl]imino-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[[8-(dimethylamino)-1,7-dimethyl-10-phenylphenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]benzamide is C=C1C(C)=C(NCCCCCCNC(=O)c2ccc(-c3ccc(C(=O)NCCCCCCNc4ccc5nc6cc(C)c(N(C)C)cc6[n+](-c6ccccc6)c5c4C)cc3)cc2)C=C/C1=N\c1cc(C)c(N(C)C)cc1Nc1ccccc1.
What is the InChIKey of N-[6-[[4-[2-anilino-4-(dimethylamino)-5-methylphenyl]imino-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[[8-(dimethylamino)-1,7-dimethyl-10-phenylphenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]benzamide?
The InChIKey is ABOIYULUGYHVQN-AOTULVGNSA-O. The full InChI is InChI=1S/C71H80N10O2/c1-48-44-63(64(46-66(48)79(6)7)76-57-24-16-14-17-25-57)77-61-38-36-59(50(3)51(61)4)72-40-20-10-12-22-42-74-70(82)55-32-28-53(29-33-55)54-30-34-56(35-31-54)71(83)75-43-23-13-11-21-41-73-60-37-39-62-69(52(60)5)81(58-26-18-15-19-27-58)68-47-67(80(8)9)49(2)45-65(68)78-62/h14-19,24-39,44-47,72,76H,4,10-13,20-23,40-43H2,1-3,5-9H3,(H2,74,75,82,83)/p+1/b77-61+.
What are the key properties of N-[6-[[4-[2-anilino-4-(dimethylamino)-5-methylphenyl]imino-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[[8-(dimethylamino)-1,7-dimethyl-10-phenylphenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]benzamide?
N-[6-[[4-[2-anilino-4-(dimethylamino)-5-methylphenyl]imino-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[[8-(dimethylamino)-1,7-dimethyl-10-phenylphenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]benzamide has a molecular weight of 1106.50 g/mol, XLogP of 14.59, 25 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[4-[2-anilino-4-(dimethylamino)-5-methylphenyl]imino-2-methyl-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[[8-(dimethylamino)-1,7-dimethyl-10-phenylphenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]benzamide is sourced from PubChem (CID 126543386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).