1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide chloride

C34H30ClN6O4+ — CID 54598361

IUPAC1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide chloride
SMILESC[n+]1ccc(NC(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C(=O)Nc5cc[n+](C)cc5)cc4)cc3)cc2)cc1.[Cl-]
InChIInChI=1S/C34H28N6O4.ClH/c1-39-19-15-29(16-20-39)37-33(43)25-7-11-27(12-8-25)35-31(41)23-3-5-24(6-4-23)32(42)36-28-13-9-26(10-14-28)34(44)38-30-17-21-40(2)22-18-30;/h3-22H,1-2H3,(H2,35,36,41,42,43,44);1H/p+1
InChIKeyCNTTXUXSEMSUGI-UHFFFAOYSA-O
MW622.11 g/mol
LogP1.35
Rot. Bonds8

About 1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide chloride

1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide chloride (PubChem CID 54598361) has the molecular formula C34H30ClN6O4+ and a molecular weight of 622.11 g/mol. Its IUPAC name is 1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide chloride.

Molecular Properties

Compound Name1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide chloride
PubChem CID54598361
Molecular FormulaC34H30ClN6O4+
Molecular Weight622.11 g/mol
Exact Mass621.20
IUPAC Name1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide chloride
SMILESC[n+]1ccc(NC(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C(=O)Nc5cc[n+](C)cc5)cc4)cc3)cc2)cc1.[Cl-]
InChIInChI=1S/C34H28N6O4.ClH/c1-39-19-15-29(16-20-39)37-33(43)25-7-11-27(12-8-25)35-31(41)23-3-5-24(6-4-23)32(42)36-28-13-9-26(10-14-28)34(44)38-30-17-21-40(2)22-18-30;/h3-22H,1-2H3,(H2,35,36,41,42,43,44);1H/p+1
InChIKeyCNTTXUXSEMSUGI-UHFFFAOYSA-O
XLogP1.35
TPSA124.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.11
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide chloride?
The IUPAC name of 1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide chloride (CID 54598361) is 1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide chloride.
What is the SMILES notation for 1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide chloride?
The canonical SMILES for 1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide chloride is C[n+]1ccc(NC(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C(=O)Nc5cc[n+](C)cc5)cc4)cc3)cc2)cc1.[Cl-].
What is the InChIKey of 1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide chloride?
The InChIKey is CNTTXUXSEMSUGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H28N6O4.ClH/c1-39-19-15-29(16-20-39)37-33(43)25-7-11-27(12-8-25)35-31(41)23-3-5-24(6-4-23)32(42)36-28-13-9-26(10-14-28)34(44)38-30-17-21-40(2)22-18-30;/h3-22H,1-2H3,(H2,35,36,41,42,43,44);1H/p+1.
What are the key properties of 1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide chloride?
1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide chloride has a molecular weight of 622.11 g/mol, XLogP of 1.35, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide chloride is sourced from PubChem (CID 54598361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).