2-amino-1-N,4-N-bis[2-amino-4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide

C36H37N9O4+2 — CID 87513656

IUPAC2-amino-1-N,4-N-bis[2-amino-4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
SMILESCC[n+]1cccc(NC(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C(=O)Nc5ccc[n+](CC)c5)cc4N)c(N)c3)c(N)c2)c1
InChIInChI=1S/C36H35N9O4/c1-3-44-15-5-7-25(20-44)40-33(46)23-10-13-31(29(38)18-23)42-35(48)22-9-12-27(28(37)17-22)36(49)43-32-14-11-24(19-30(32)39)34(47)41-26-8-6-16-45(4-2)21-26/h5-21H,3-4H2,1-2H3,(H8-2,37,38,39,40,41,42,43,46,47,48,49)/p+2
InChIKeySYUFPZPUSOJNSE-UHFFFAOYSA-P
MW659.75 g/mol
LogP4.06
Rot. Bonds10

About 2-amino-1-N,4-N-bis[2-amino-4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide

2-amino-1-N,4-N-bis[2-amino-4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide (PubChem CID 87513656) has the molecular formula C36H37N9O4+2 and a molecular weight of 659.75 g/mol. Its IUPAC name is 2-amino-1-N,4-N-bis[2-amino-4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-amino-1-N,4-N-bis[2-amino-4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
PubChem CID87513656
Molecular FormulaC36H37N9O4+2
Molecular Weight659.75 g/mol
Exact Mass659.30
IUPAC Name2-amino-1-N,4-N-bis[2-amino-4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
SMILESCC[n+]1cccc(NC(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C(=O)Nc5ccc[n+](CC)c5)cc4N)c(N)c3)c(N)c2)c1
InChIInChI=1S/C36H35N9O4/c1-3-44-15-5-7-25(20-44)40-33(46)23-10-13-31(29(38)18-23)42-35(48)22-9-12-27(28(37)17-22)36(49)43-32-14-11-24(19-30(32)39)34(47)41-26-8-6-16-45(4-2)21-26/h5-21H,3-4H2,1-2H3,(H8-2,37,38,39,40,41,42,43,46,47,48,49)/p+2
InChIKeySYUFPZPUSOJNSE-UHFFFAOYSA-P
XLogP4.06
TPSA202.22 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.75
LogP ≤ 54.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-N,4-N-bis[2-amino-4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide?
The IUPAC name of 2-amino-1-N,4-N-bis[2-amino-4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide (CID 87513656) is 2-amino-1-N,4-N-bis[2-amino-4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 2-amino-1-N,4-N-bis[2-amino-4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 2-amino-1-N,4-N-bis[2-amino-4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide is CC[n+]1cccc(NC(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C(=O)Nc5ccc[n+](CC)c5)cc4N)c(N)c3)c(N)c2)c1.
What is the InChIKey of 2-amino-1-N,4-N-bis[2-amino-4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide?
The InChIKey is SYUFPZPUSOJNSE-UHFFFAOYSA-P. The full InChI is InChI=1S/C36H35N9O4/c1-3-44-15-5-7-25(20-44)40-33(46)23-10-13-31(29(38)18-23)42-35(48)22-9-12-27(28(37)17-22)36(49)43-32-14-11-24(19-30(32)39)34(47)41-26-8-6-16-45(4-2)21-26/h5-21H,3-4H2,1-2H3,(H8-2,37,38,39,40,41,42,43,46,47,48,49)/p+2.
What are the key properties of 2-amino-1-N,4-N-bis[2-amino-4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide?
2-amino-1-N,4-N-bis[2-amino-4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide has a molecular weight of 659.75 g/mol, XLogP of 4.06, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-N,4-N-bis[2-amino-4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 87513656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).