N-[(E)-4,5-diamino-8-[(9-methylphenazine-1-carbonyl)amino]oct-4-enyl]-9-methylphenazine-1-carboxamide

C36H36N8O2 — CID 70131082

IUPACN-[(E)-4,5-diamino-8-[(9-methylphenazine-1-carbonyl)amino]oct-4-enyl]-9-methylphenazine-1-carboxamide
SMILESCc1cccc2nc3cccc(C(=O)NCCC/C(N)=C(\N)CCCNC(=O)c4cccc5nc6cccc(C)c6nc45)c3nc12
InChIInChI=1S/C36H36N8O2/c1-21-9-3-15-27-31(21)43-33-23(11-5-17-29(33)41-27)35(45)39-19-7-13-25(37)26(38)14-8-20-40-36(46)24-12-6-18-30-34(24)44-32-22(2)10-4-16-28(32)42-30/h3-6,9-12,15-18H,7-8,13-14,19-20,37-38H2,1-2H3,(H,39,45)(H,40,46)/b26-25+
InChIKeyVMICCPVRMXGZCO-OCEACIFDSA-N
MW612.74 g/mol
LogP5.35
Rot. Bonds10

About N-[(E)-4,5-diamino-8-[(9-methylphenazine-1-carbonyl)amino]oct-4-enyl]-9-methylphenazine-1-carboxamide

N-[(E)-4,5-diamino-8-[(9-methylphenazine-1-carbonyl)amino]oct-4-enyl]-9-methylphenazine-1-carboxamide (PubChem CID 70131082) has the molecular formula C36H36N8O2 and a molecular weight of 612.74 g/mol. Its IUPAC name is N-[(E)-4,5-diamino-8-[(9-methylphenazine-1-carbonyl)amino]oct-4-enyl]-9-methylphenazine-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-4,5-diamino-8-[(9-methylphenazine-1-carbonyl)amino]oct-4-enyl]-9-methylphenazine-1-carboxamide
PubChem CID70131082
Molecular FormulaC36H36N8O2
Molecular Weight612.74 g/mol
Exact Mass612.30
IUPAC NameN-[(E)-4,5-diamino-8-[(9-methylphenazine-1-carbonyl)amino]oct-4-enyl]-9-methylphenazine-1-carboxamide
SMILESCc1cccc2nc3cccc(C(=O)NCCC/C(N)=C(\N)CCCNC(=O)c4cccc5nc6cccc(C)c6nc45)c3nc12
InChIInChI=1S/C36H36N8O2/c1-21-9-3-15-27-31(21)43-33-23(11-5-17-29(33)41-27)35(45)39-19-7-13-25(37)26(38)14-8-20-40-36(46)24-12-6-18-30-34(24)44-32-22(2)10-4-16-28(32)42-30/h3-6,9-12,15-18H,7-8,13-14,19-20,37-38H2,1-2H3,(H,39,45)(H,40,46)/b26-25+
InChIKeyVMICCPVRMXGZCO-OCEACIFDSA-N
XLogP5.35
TPSA161.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-[2-[[amino-(9-methylphenazin-1-yl)methylidene]amino]ethyl-methylamino]propyl-methylamino]ethyl]-9-methylphenazine-1-carboxamide
CID 163495440
6-chloro-N-[2-[2-[2-[(6-chloro-9-methylphenazine-1-carbonyl)amino]ethylamino]ethylamino]ethyl]-9-methylphenazine-1-carboxamide
CID 10699482
N-[3-[3-aminopropyl(methyl)amino]propyl]-5-methylacridine-4-carboxamide
CID 89338534
N-[3-[3-[(5,8-dimethylacridine-4-carbonyl)amino]propyl-methylamino]propyl]-5,8-dimethylacridine-4-carboxamide
CID 10603794
2,3-dimethyl-N-(3-sulfamoylpropyl)benzamide
CID 47337096
9-chloro-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide
CID 10593362
trimethylsilyl 4-[(2-methylbenzoyl)amino]butanoate
CID 10780080
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-fluoro-3-methylbenzamide
CID 81477532
N-methylphenazine-1-carboxamide
CID 4257706
2-hydroxy-N-(3-iodopropyl)-3-methylbenzamide
CID 114504231
N-[(5Z)-5-amino-5-hydroxyiminopentyl]-2-bromo-3-methylbenzamide
CID 107983695
2-[(2-fluoro-3-methylbenzoyl)amino]ethyl carbamate
CID 83210686

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4,5-diamino-8-[(9-methylphenazine-1-carbonyl)amino]oct-4-enyl]-9-methylphenazine-1-carboxamide?
The IUPAC name of N-[(E)-4,5-diamino-8-[(9-methylphenazine-1-carbonyl)amino]oct-4-enyl]-9-methylphenazine-1-carboxamide (CID 70131082) is N-[(E)-4,5-diamino-8-[(9-methylphenazine-1-carbonyl)amino]oct-4-enyl]-9-methylphenazine-1-carboxamide.
What is the SMILES notation for N-[(E)-4,5-diamino-8-[(9-methylphenazine-1-carbonyl)amino]oct-4-enyl]-9-methylphenazine-1-carboxamide?
The canonical SMILES for N-[(E)-4,5-diamino-8-[(9-methylphenazine-1-carbonyl)amino]oct-4-enyl]-9-methylphenazine-1-carboxamide is Cc1cccc2nc3cccc(C(=O)NCCC/C(N)=C(\N)CCCNC(=O)c4cccc5nc6cccc(C)c6nc45)c3nc12.
What is the InChIKey of N-[(E)-4,5-diamino-8-[(9-methylphenazine-1-carbonyl)amino]oct-4-enyl]-9-methylphenazine-1-carboxamide?
The InChIKey is VMICCPVRMXGZCO-OCEACIFDSA-N. The full InChI is InChI=1S/C36H36N8O2/c1-21-9-3-15-27-31(21)43-33-23(11-5-17-29(33)41-27)35(45)39-19-7-13-25(37)26(38)14-8-20-40-36(46)24-12-6-18-30-34(24)44-32-22(2)10-4-16-28(32)42-30/h3-6,9-12,15-18H,7-8,13-14,19-20,37-38H2,1-2H3,(H,39,45)(H,40,46)/b26-25+.
What are the key properties of N-[(E)-4,5-diamino-8-[(9-methylphenazine-1-carbonyl)amino]oct-4-enyl]-9-methylphenazine-1-carboxamide?
N-[(E)-4,5-diamino-8-[(9-methylphenazine-1-carbonyl)amino]oct-4-enyl]-9-methylphenazine-1-carboxamide has a molecular weight of 612.74 g/mol, XLogP of 5.35, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4,5-diamino-8-[(9-methylphenazine-1-carbonyl)amino]oct-4-enyl]-9-methylphenazine-1-carboxamide is sourced from PubChem (CID 70131082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).