4-N-[4-[[(E)-(carbamimidoylhydrazinylidene)methyl]amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide

C29H28N9O3+ — CID 135959446

IUPAC4-N-[4-[[(E)-(carbamimidoylhydrazinylidene)methyl]amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
SMILES[H]/N=C(\N)N/N=C/Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=O)Nc4ccc[n+](C)c4)cc3)cc2)cc1
InChIInChI=1S/C29H27N9O3/c1-38-16-2-3-25(17-38)36-28(41)21-8-10-23(11-9-21)34-26(39)19-4-6-20(7-5-19)27(40)35-24-14-12-22(13-15-24)32-18-33-37-29(30)31/h2-18H,1H3,(H7-,30,31,32,33,34,35,36,37,39,40,41)/p+1
InChIKeySDZUKVQGGNTBFX-UHFFFAOYSA-O
MW550.60 g/mol
LogP3.11
Rot. Bonds9

About 4-N-[4-[[(E)-(carbamimidoylhydrazinylidene)methyl]amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide

4-N-[4-[[(E)-(carbamimidoylhydrazinylidene)methyl]amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide (PubChem CID 135959446) has the molecular formula C29H28N9O3+ and a molecular weight of 550.60 g/mol. Its IUPAC name is 4-N-[4-[[(E)-(carbamimidoylhydrazinylidene)methyl]amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[4-[[(E)-(carbamimidoylhydrazinylidene)methyl]amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
PubChem CID135959446
Molecular FormulaC29H28N9O3+
Molecular Weight550.60 g/mol
Exact Mass550.23
IUPAC Name4-N-[4-[[(E)-(carbamimidoylhydrazinylidene)methyl]amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
SMILES[H]/N=C(\N)N/N=C/Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=O)Nc4ccc[n+](C)c4)cc3)cc2)cc1
InChIInChI=1S/C29H27N9O3/c1-38-16-2-3-25(17-38)36-28(41)21-8-10-23(11-9-21)34-26(39)19-4-6-20(7-5-19)27(40)35-24-14-12-22(13-15-24)32-18-33-37-29(30)31/h2-18H,1H3,(H7-,30,31,32,33,34,35,36,37,39,40,41)/p+1
InChIKeySDZUKVQGGNTBFX-UHFFFAOYSA-O
XLogP3.11
TPSA177.47 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.60
LogP ≤ 53.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]carbamoyl]phenyl]benzamide diiodide
CID 24844585
1-N,4-N-bis(4-carbamoylphenyl)benzene-1,4-dicarboxamide
CID 1272826
1-N,5-N-bis[3-(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]benzene-1,3,5-tricarboxamide
CID 135431065
1,2-bis(1-methylpyridin-1-ium-3-yl)guanidine diiodide
CID 71396424
4-N-(4-acetamidophenyl)benzene-1,4-dicarboxamide
CID 27648779
methyl 4-[(4-carbamoylbenzoyl)amino]benzoate
CID 30845691
methyl 4-[(4-carbamoylphenyl)carbamoyl]benzoate
CID 5085217
N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-4-[4-[[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]carbamoyl]phenoxy]benzamide
CID 176917343
2-N,7-N-bis(1-methylpyridin-1-ium-3-yl)-1,8-naphthyridine-2,7-dicarboxamide
CID 56957499
1-(1-methylpyridin-1-ium-3-yl)-3-pyridin-4-ylurea iodide
CID 71396557
1-[4-[hydroxy-[4-[hydroxy-[[4-[hydroxy-[(1-methylpyridin-1-ium-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]iminocyclohexa-2,5-dien-1-ylidene]guanidine
CID 138398301
bis(4-methylbenzenesulfonate);4-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]naphthalen-1-yl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
CID 3052433

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[[(E)-(carbamimidoylhydrazinylidene)methyl]amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-[4-[[(E)-(carbamimidoylhydrazinylidene)methyl]amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide (CID 135959446) is 4-N-[4-[[(E)-(carbamimidoylhydrazinylidene)methyl]amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[4-[[(E)-(carbamimidoylhydrazinylidene)methyl]amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-[4-[[(E)-(carbamimidoylhydrazinylidene)methyl]amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide is [H]/N=C(\N)N/N=C/Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=O)Nc4ccc[n+](C)c4)cc3)cc2)cc1.
What is the InChIKey of 4-N-[4-[[(E)-(carbamimidoylhydrazinylidene)methyl]amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide?
The InChIKey is SDZUKVQGGNTBFX-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H27N9O3/c1-38-16-2-3-25(17-38)36-28(41)21-8-10-23(11-9-21)34-26(39)19-4-6-20(7-5-19)27(40)35-24-14-12-22(13-15-24)32-18-33-37-29(30)31/h2-18H,1H3,(H7-,30,31,32,33,34,35,36,37,39,40,41)/p+1.
What are the key properties of 4-N-[4-[[(E)-(carbamimidoylhydrazinylidene)methyl]amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide?
4-N-[4-[[(E)-(carbamimidoylhydrazinylidene)methyl]amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide has a molecular weight of 550.60 g/mol, XLogP of 3.11, 9 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[[(E)-(carbamimidoylhydrazinylidene)methyl]amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 135959446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).