4-methylbenzenesulfonate;1-methyl-N-[(E)-undecan-2-ylideneamino]pyridin-1-ium-3-carboxamide

C25H37N3O4S — CID 54602545

IUPAC4-methylbenzenesulfonate;1-methyl-N-[(E)-undecan-2-ylideneamino]pyridin-1-ium-3-carboxamide
SMILESCCCCCCCCC/C(C)=N/NC(=O)c1ccc[n+](C)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H29N3O.C7H8O3S/c1-4-5-6-7-8-9-10-12-16(2)19-20-18(22)17-13-11-14-21(3)15-17;1-6-2-4-7(5-3-6)11(8,9)10/h11,13-15H,4-10,12H2,1-3H3;2-5H,1H3,(H,8,9,10)/b19-16+;
InChIKeyPCHBPTCWJHGVAY-PXMDEAMVSA-N
MW475.66 g/mol
LogP4.66
Rot. Bonds11

About 4-methylbenzenesulfonate;1-methyl-N-[(E)-undecan-2-ylideneamino]pyridin-1-ium-3-carboxamide

4-methylbenzenesulfonate;1-methyl-N-[(E)-undecan-2-ylideneamino]pyridin-1-ium-3-carboxamide (PubChem CID 54602545) has the molecular formula C25H37N3O4S and a molecular weight of 475.66 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;1-methyl-N-[(E)-undecan-2-ylideneamino]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name4-methylbenzenesulfonate;1-methyl-N-[(E)-undecan-2-ylideneamino]pyridin-1-ium-3-carboxamide
PubChem CID54602545
Molecular FormulaC25H37N3O4S
Molecular Weight475.66 g/mol
Exact Mass475.25
IUPAC Name4-methylbenzenesulfonate;1-methyl-N-[(E)-undecan-2-ylideneamino]pyridin-1-ium-3-carboxamide
SMILESCCCCCCCCC/C(C)=N/NC(=O)c1ccc[n+](C)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H29N3O.C7H8O3S/c1-4-5-6-7-8-9-10-12-16(2)19-20-18(22)17-13-11-14-21(3)15-17;1-6-2-4-7(5-3-6)11(8,9)10/h11,13-15H,4-10,12H2,1-3H3;2-5H,1H3,(H,8,9,10)/b19-16+;
InChIKeyPCHBPTCWJHGVAY-PXMDEAMVSA-N
XLogP4.66
TPSA102.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-heptan-2-ylideneamino]-4-phenylbenzamide
CID 54784798
N-(hexan-2-ylideneamino)-3-methylbenzamide
CID 5109597
N-[(Z)-hexan-2-ylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9465902
N-[(E)-hexan-2-ylideneamino]-3,4-dimethylbenzamide
CID 19685456
4-methylbenzenesulfonate;1-methyl-3-octadecylimidazol-1-ium
CID 21260126
4-methylbenzenesulfonate;1-octadecylpyridin-1-ium
CID 18183802
4-acetamido-N-[(Z)-hexan-2-ylideneamino]benzamide
CID 6134713
N-[(E)-heptan-2-ylideneamino]-4-(2-methylpropanoylamino)benzamide
CID 54784755
[(Z)-1-(4-methylphenyl)dodecylideneamino]urea
CID 6056563
N-[(E)-1-(4-methylphenyl)propylideneamino]decanamide
CID 6262832
3-bromo-N-(hexan-2-ylideneamino)-4-methylbenzamide
CID 3260690
N-[(E)-heptan-2-ylideneamino]-4-prop-2-enoxybenzamide
CID 54784631

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;1-methyl-N-[(E)-undecan-2-ylideneamino]pyridin-1-ium-3-carboxamide?
The IUPAC name of 4-methylbenzenesulfonate;1-methyl-N-[(E)-undecan-2-ylideneamino]pyridin-1-ium-3-carboxamide (CID 54602545) is 4-methylbenzenesulfonate;1-methyl-N-[(E)-undecan-2-ylideneamino]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 4-methylbenzenesulfonate;1-methyl-N-[(E)-undecan-2-ylideneamino]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 4-methylbenzenesulfonate;1-methyl-N-[(E)-undecan-2-ylideneamino]pyridin-1-ium-3-carboxamide is CCCCCCCCC/C(C)=N/NC(=O)c1ccc[n+](C)c1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;1-methyl-N-[(E)-undecan-2-ylideneamino]pyridin-1-ium-3-carboxamide?
The InChIKey is PCHBPTCWJHGVAY-PXMDEAMVSA-N. The full InChI is InChI=1S/C18H29N3O.C7H8O3S/c1-4-5-6-7-8-9-10-12-16(2)19-20-18(22)17-13-11-14-21(3)15-17;1-6-2-4-7(5-3-6)11(8,9)10/h11,13-15H,4-10,12H2,1-3H3;2-5H,1H3,(H,8,9,10)/b19-16+;.
What are the key properties of 4-methylbenzenesulfonate;1-methyl-N-[(E)-undecan-2-ylideneamino]pyridin-1-ium-3-carboxamide?
4-methylbenzenesulfonate;1-methyl-N-[(E)-undecan-2-ylideneamino]pyridin-1-ium-3-carboxamide has a molecular weight of 475.66 g/mol, XLogP of 4.66, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;1-methyl-N-[(E)-undecan-2-ylideneamino]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 54602545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).