2-amino-1-N,4-N-bis[4-(1-methylpyridin-1-ium-4-yl)oxyphenyl]benzene-1,4-dicarboxamide

C32H29N5O4+2 — CID 174224400

IUPAC2-amino-1-N,4-N-bis[4-(1-methylpyridin-1-ium-4-yl)oxyphenyl]benzene-1,4-dicarboxamide
SMILESC[n+]1ccc(Oc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(Oc5cc[n+](C)cc5)cc4)c(N)c3)cc2)cc1
InChIInChI=1S/C32H27N5O4/c1-36-17-13-27(14-18-36)40-25-8-4-23(5-9-25)34-31(38)22-3-12-29(30(33)21-22)32(39)35-24-6-10-26(11-7-24)41-28-15-19-37(2)20-16-28/h3-21H,1-2H3,(H2-2,33,34,35,38,39)/p+2
InChIKeyVVOPAZKXZHWHAK-UHFFFAOYSA-P
MW547.62 g/mol
LogP5.01
Rot. Bonds8

About 2-amino-1-N,4-N-bis[4-(1-methylpyridin-1-ium-4-yl)oxyphenyl]benzene-1,4-dicarboxamide

2-amino-1-N,4-N-bis[4-(1-methylpyridin-1-ium-4-yl)oxyphenyl]benzene-1,4-dicarboxamide (PubChem CID 174224400) has the molecular formula C32H29N5O4+2 and a molecular weight of 547.62 g/mol. Its IUPAC name is 2-amino-1-N,4-N-bis[4-(1-methylpyridin-1-ium-4-yl)oxyphenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-amino-1-N,4-N-bis[4-(1-methylpyridin-1-ium-4-yl)oxyphenyl]benzene-1,4-dicarboxamide
PubChem CID174224400
Molecular FormulaC32H29N5O4+2
Molecular Weight547.62 g/mol
Exact Mass547.22
IUPAC Name2-amino-1-N,4-N-bis[4-(1-methylpyridin-1-ium-4-yl)oxyphenyl]benzene-1,4-dicarboxamide
SMILESC[n+]1ccc(Oc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(Oc5cc[n+](C)cc5)cc4)c(N)c3)cc2)cc1
InChIInChI=1S/C32H27N5O4/c1-36-17-13-27(14-18-36)40-25-8-4-23(5-9-25)34-31(38)22-3-12-29(30(33)21-22)32(39)35-24-6-10-26(11-7-24)41-28-15-19-37(2)20-16-28/h3-21H,1-2H3,(H2-2,33,34,35,38,39)/p+2
InChIKeyVVOPAZKXZHWHAK-UHFFFAOYSA-P
XLogP5.01
TPSA110.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-1-methylpyridin-1-ium-4-carboxamide
CID 1110822
2-amino-4-fluoro-N-(4-propan-2-yloxyphenyl)benzamide
CID 63109637
2-amino-N-(4-fluorophenyl)-4-methoxybenzamide
CID 82547001
4-(3-aminophenoxy)-N-[4-(3-aminophenoxy)phenyl]benzamide
CID 141323890
2-amino-1-N,4-N-bis[2-amino-4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
CID 87513656
2-amino-4-fluoro-N-(4-fluorophenyl)benzamide
CID 62059687
2-[[4-[(2-amino-4-methoxybenzoyl)amino]benzoyl]amino]acetic acid
CID 110452010
2-amino-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide
CID 12998910
4-[[4-[4-[(4-carboxyphenyl)carbamoyl]phenoxy]benzoyl]amino]benzoic acid
CID 1113230
4-amino-3-methoxy-N-(4-methoxyphenyl)benzamide
CID 89028367
2-amino-4-fluoro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 118582181
2,4-difluoro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]benzamide
CID 4796910

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-N,4-N-bis[4-(1-methylpyridin-1-ium-4-yl)oxyphenyl]benzene-1,4-dicarboxamide?
The IUPAC name of 2-amino-1-N,4-N-bis[4-(1-methylpyridin-1-ium-4-yl)oxyphenyl]benzene-1,4-dicarboxamide (CID 174224400) is 2-amino-1-N,4-N-bis[4-(1-methylpyridin-1-ium-4-yl)oxyphenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 2-amino-1-N,4-N-bis[4-(1-methylpyridin-1-ium-4-yl)oxyphenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 2-amino-1-N,4-N-bis[4-(1-methylpyridin-1-ium-4-yl)oxyphenyl]benzene-1,4-dicarboxamide is C[n+]1ccc(Oc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(Oc5cc[n+](C)cc5)cc4)c(N)c3)cc2)cc1.
What is the InChIKey of 2-amino-1-N,4-N-bis[4-(1-methylpyridin-1-ium-4-yl)oxyphenyl]benzene-1,4-dicarboxamide?
The InChIKey is VVOPAZKXZHWHAK-UHFFFAOYSA-P. The full InChI is InChI=1S/C32H27N5O4/c1-36-17-13-27(14-18-36)40-25-8-4-23(5-9-25)34-31(38)22-3-12-29(30(33)21-22)32(39)35-24-6-10-26(11-7-24)41-28-15-19-37(2)20-16-28/h3-21H,1-2H3,(H2-2,33,34,35,38,39)/p+2.
What are the key properties of 2-amino-1-N,4-N-bis[4-(1-methylpyridin-1-ium-4-yl)oxyphenyl]benzene-1,4-dicarboxamide?
2-amino-1-N,4-N-bis[4-(1-methylpyridin-1-ium-4-yl)oxyphenyl]benzene-1,4-dicarboxamide has a molecular weight of 547.62 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-N,4-N-bis[4-(1-methylpyridin-1-ium-4-yl)oxyphenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 174224400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).