N-[6-[[4-(4-amino-2-anilinophenyl)imino-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[(8-amino-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide

C63H65N10O2+ — CID 126543335

IUPACN-[6-[[4-(4-amino-2-anilinophenyl)imino-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[(8-amino-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide
SMILESC=C1C=C(NCCCCCCNC(=O)c2ccc(-c3ccc(C(=O)NCCCCCCNc4ccc5nc6ccc(N)cc6[n+](-c6ccccc6)c5c4)cc3)cc2)C=C/C1=N\c1ccc(N)cc1Nc1ccccc1
InChIInChI=1S/C63H64N10O2/c1-44-40-52(30-34-55(44)71-56-32-28-49(64)41-59(56)70-51-16-8-6-9-17-51)66-36-12-2-4-14-38-68-62(74)47-24-20-45(21-25-47)46-22-26-48(27-23-46)63(75)69-39-15-5-3-13-37-67-53-31-35-58-61(43-53)73(54-18-10-7-11-19-54)60-42-50(65)29-33-57(60)72-58/h6-11,16-35,40-43,66,70H,1-5,12-15,36-39,64H2,(H4,65,67,68,69,74,75)/p+1/b71-55+
InChIKeyNFHORBUUYBGSRG-MBOZDLCVSA-O
MW994.28 g/mol
LogP12.30
Rot. Bonds23

About N-[6-[[4-(4-amino-2-anilinophenyl)imino-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[(8-amino-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide

N-[6-[[4-(4-amino-2-anilinophenyl)imino-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[(8-amino-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide (PubChem CID 126543335) has the molecular formula C63H65N10O2+ and a molecular weight of 994.28 g/mol. Its IUPAC name is N-[6-[[4-(4-amino-2-anilinophenyl)imino-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[(8-amino-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[6-[[4-(4-amino-2-anilinophenyl)imino-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[(8-amino-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide
PubChem CID126543335
Molecular FormulaC63H65N10O2+
Molecular Weight994.28 g/mol
Exact Mass993.53
IUPAC NameN-[6-[[4-(4-amino-2-anilinophenyl)imino-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[(8-amino-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide
SMILESC=C1C=C(NCCCCCCNC(=O)c2ccc(-c3ccc(C(=O)NCCCCCCNc4ccc5nc6ccc(N)cc6[n+](-c6ccccc6)c5c4)cc3)cc2)C=C/C1=N\c1ccc(N)cc1Nc1ccccc1
InChIInChI=1S/C63H64N10O2/c1-44-40-52(30-34-55(44)71-56-32-28-49(64)41-59(56)70-51-16-8-6-9-17-51)66-36-12-2-4-14-38-68-62(74)47-24-20-45(21-25-47)46-22-26-48(27-23-46)63(75)69-39-15-5-3-13-37-67-53-31-35-58-61(43-53)73(54-18-10-7-11-19-54)60-42-50(65)29-33-57(60)72-58/h6-11,16-35,40-43,66,70H,1-5,12-15,36-39,64H2,(H4,65,67,68,69,74,75)/p+1/b71-55+
InChIKeyNFHORBUUYBGSRG-MBOZDLCVSA-O
XLogP12.30
TPSA175.46 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.28
LogP ≤ 512.30
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-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[(8-amino-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-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[(8-amino-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide?
The IUPAC name of N-[6-[[4-(4-amino-2-anilinophenyl)imino-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[(8-amino-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide (CID 126543335) is N-[6-[[4-(4-amino-2-anilinophenyl)imino-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[(8-amino-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide.
What is the SMILES notation for N-[6-[[4-(4-amino-2-anilinophenyl)imino-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[(8-amino-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide?
The canonical SMILES for N-[6-[[4-(4-amino-2-anilinophenyl)imino-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[(8-amino-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide is C=C1C=C(NCCCCCCNC(=O)c2ccc(-c3ccc(C(=O)NCCCCCCNc4ccc5nc6ccc(N)cc6[n+](-c6ccccc6)c5c4)cc3)cc2)C=C/C1=N\c1ccc(N)cc1Nc1ccccc1.
What is the InChIKey of N-[6-[[4-(4-amino-2-anilinophenyl)imino-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[(8-amino-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide?
The InChIKey is NFHORBUUYBGSRG-MBOZDLCVSA-O. The full InChI is InChI=1S/C63H64N10O2/c1-44-40-52(30-34-55(44)71-56-32-28-49(64)41-59(56)70-51-16-8-6-9-17-51)66-36-12-2-4-14-38-68-62(74)47-24-20-45(21-25-47)46-22-26-48(27-23-46)63(75)69-39-15-5-3-13-37-67-53-31-35-58-61(43-53)73(54-18-10-7-11-19-54)60-42-50(65)29-33-57(60)72-58/h6-11,16-35,40-43,66,70H,1-5,12-15,36-39,64H2,(H4,65,67,68,69,74,75)/p+1/b71-55+.
What are the key properties of N-[6-[[4-(4-amino-2-anilinophenyl)imino-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[(8-amino-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide?
N-[6-[[4-(4-amino-2-anilinophenyl)imino-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[(8-amino-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide has a molecular weight of 994.28 g/mol, XLogP of 12.30, 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-3-methylidenecyclohexa-1,5-dien-1-yl]amino]hexyl]-4-[4-[6-[(8-amino-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide is sourced from PubChem (CID 126543335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).