1-methyl-3-N,5-N-bis[3-(prop-2-enoylamino)propyl]pyridin-1-ium-3,5-dicarboxamide

C20H28N5O4+ — CID 102336713

IUPAC1-methyl-3-N,5-N-bis[3-(prop-2-enoylamino)propyl]pyridin-1-ium-3,5-dicarboxamide
SMILESC=CC(=O)NCCCNC(=O)c1cc(C(=O)NCCCNC(=O)C=C)c[n+](C)c1
InChIInChI=1S/C20H27N5O4/c1-4-17(26)21-8-6-10-23-19(28)15-12-16(14-25(3)13-15)20(29)24-11-7-9-22-18(27)5-2/h4-5,12-14H,1-2,6-11H2,3H3,(H3-,21,22,23,24,26,27,28,29)/p+1
InChIKeyUSDAAFNJAPDPBP-UHFFFAOYSA-O
MW402.48 g/mol
LogP-0.64
Rot. Bonds12

About 1-methyl-3-N,5-N-bis[3-(prop-2-enoylamino)propyl]pyridin-1-ium-3,5-dicarboxamide

1-methyl-3-N,5-N-bis[3-(prop-2-enoylamino)propyl]pyridin-1-ium-3,5-dicarboxamide (PubChem CID 102336713) has the molecular formula C20H28N5O4+ and a molecular weight of 402.48 g/mol. Its IUPAC name is 1-methyl-3-N,5-N-bis[3-(prop-2-enoylamino)propyl]pyridin-1-ium-3,5-dicarboxamide.

Molecular Properties

Compound Name1-methyl-3-N,5-N-bis[3-(prop-2-enoylamino)propyl]pyridin-1-ium-3,5-dicarboxamide
PubChem CID102336713
Molecular FormulaC20H28N5O4+
Molecular Weight402.48 g/mol
Exact Mass402.21
IUPAC Name1-methyl-3-N,5-N-bis[3-(prop-2-enoylamino)propyl]pyridin-1-ium-3,5-dicarboxamide
SMILESC=CC(=O)NCCCNC(=O)c1cc(C(=O)NCCCNC(=O)C=C)c[n+](C)c1
InChIInChI=1S/C20H27N5O4/c1-4-17(26)21-8-6-10-23-19(28)15-12-16(14-25(3)13-15)20(29)24-11-7-9-22-18(27)5-2/h4-5,12-14H,1-2,6-11H2,3H3,(H3-,21,22,23,24,26,27,28,29)/p+1
InChIKeyUSDAAFNJAPDPBP-UHFFFAOYSA-O
XLogP-0.64
TPSA120.28 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-N,5-N-bis[3-(prop-2-enoylamino)propyl]pyridine-3,5-dicarboxamide
CID 102336709
bis[2-(prop-2-enoylamino)ethyl] 1-methylpyridin-1-ium-3,5-dicarboxylate;ethane
CID 144594754
N-[3-(prop-2-enoylamino)propyl]-6-pyridin-2-ylpyridine-3-carboxamide
CID 175378165
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
N-[3-(prop-2-enoylamino)propyl]propanamide
CID 45119504
1-N,3-N,5-N-tris(3-oxopent-4-enyl)benzene-1,3,5-tricarboxamide
CID 91050518
N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide
CID 58402359
N-butylprop-2-enamide;hydrofluoride
CID 174533496
5-bromo-2-methyl-N-[2-(prop-2-enoylamino)ethyl]benzamide
CID 71998630
4-fluoro-N-[3-[(4-fluorobenzoyl)amino]propyl]benzamide
CID 2841750
N-heptadecylprop-2-enamide
CID 20727742

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-N,5-N-bis[3-(prop-2-enoylamino)propyl]pyridin-1-ium-3,5-dicarboxamide?
The IUPAC name of 1-methyl-3-N,5-N-bis[3-(prop-2-enoylamino)propyl]pyridin-1-ium-3,5-dicarboxamide (CID 102336713) is 1-methyl-3-N,5-N-bis[3-(prop-2-enoylamino)propyl]pyridin-1-ium-3,5-dicarboxamide.
What is the SMILES notation for 1-methyl-3-N,5-N-bis[3-(prop-2-enoylamino)propyl]pyridin-1-ium-3,5-dicarboxamide?
The canonical SMILES for 1-methyl-3-N,5-N-bis[3-(prop-2-enoylamino)propyl]pyridin-1-ium-3,5-dicarboxamide is C=CC(=O)NCCCNC(=O)c1cc(C(=O)NCCCNC(=O)C=C)c[n+](C)c1.
What is the InChIKey of 1-methyl-3-N,5-N-bis[3-(prop-2-enoylamino)propyl]pyridin-1-ium-3,5-dicarboxamide?
The InChIKey is USDAAFNJAPDPBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27N5O4/c1-4-17(26)21-8-6-10-23-19(28)15-12-16(14-25(3)13-15)20(29)24-11-7-9-22-18(27)5-2/h4-5,12-14H,1-2,6-11H2,3H3,(H3-,21,22,23,24,26,27,28,29)/p+1.
What are the key properties of 1-methyl-3-N,5-N-bis[3-(prop-2-enoylamino)propyl]pyridin-1-ium-3,5-dicarboxamide?
1-methyl-3-N,5-N-bis[3-(prop-2-enoylamino)propyl]pyridin-1-ium-3,5-dicarboxamide has a molecular weight of 402.48 g/mol, XLogP of -0.64, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-N,5-N-bis[3-(prop-2-enoylamino)propyl]pyridin-1-ium-3,5-dicarboxamide is sourced from PubChem (CID 102336713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).