2-chloro-4-hexadecoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide

C30H46ClN2O2+ — CID 19014910

IUPAC2-chloro-4-hexadecoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)NCc2cc[n+](C)cc2)c(Cl)c1
InChIInChI=1S/C30H45ClN2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-35-27-17-18-28(29(31)24-27)30(34)32-25-26-19-21-33(2)22-20-26/h17-22,24H,3-16,23,25H2,1-2H3/p+1
InChIKeyPHXKMJWLSOAFBD-UHFFFAOYSA-O
MW502.16 g/mol
LogP7.95
Rot. Bonds19

About 2-chloro-4-hexadecoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide

2-chloro-4-hexadecoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide (PubChem CID 19014910) has the molecular formula C30H46ClN2O2+ and a molecular weight of 502.16 g/mol. Its IUPAC name is 2-chloro-4-hexadecoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-hexadecoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide
PubChem CID19014910
Molecular FormulaC30H46ClN2O2+
Molecular Weight502.16 g/mol
Exact Mass501.32
IUPAC Name2-chloro-4-hexadecoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)NCc2cc[n+](C)cc2)c(Cl)c1
InChIInChI=1S/C30H45ClN2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-35-27-17-18-28(29(31)24-27)30(34)32-25-26-19-21-33(2)22-20-26/h17-22,24H,3-16,23,25H2,1-2H3/p+1
InChIKeyPHXKMJWLSOAFBD-UHFFFAOYSA-O
XLogP7.95
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.16
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-decoxy-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide
CID 19016387
2-(2-chloro-4-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide
CID 19014839
4-decoxy-N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-methoxybenzamide
CID 19016436
2-chloro-4-methoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 110763493
2-chloro-4-hexadecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide
CID 19923884
2-chloro-4-tetradecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide
CID 19923862
N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-(4-hexadecoxy-2-methoxyphenyl)acetamide
CID 19014625
3-tert-butyl-4-decoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide
CID 19015305
2,4-dichloro-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]benzamide
CID 15137000
2-chloro-4-methoxy-N-(pyridin-4-ylmethyl)benzamide
CID 110763497
2,4-dichloro-N-[(4-methoxyphenyl)methyl]benzamide
CID 779696
3,5-dichloro-N-[(4-methoxyphenyl)methyl]-4-pentoxybenzamide
CID 18848436

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hexadecoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide?
The IUPAC name of 2-chloro-4-hexadecoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide (CID 19014910) is 2-chloro-4-hexadecoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide.
What is the SMILES notation for 2-chloro-4-hexadecoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide?
The canonical SMILES for 2-chloro-4-hexadecoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide is CCCCCCCCCCCCCCCCOc1ccc(C(=O)NCc2cc[n+](C)cc2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-hexadecoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide?
The InChIKey is PHXKMJWLSOAFBD-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H45ClN2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-35-27-17-18-28(29(31)24-27)30(34)32-25-26-19-21-33(2)22-20-26/h17-22,24H,3-16,23,25H2,1-2H3/p+1.
What are the key properties of 2-chloro-4-hexadecoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide?
2-chloro-4-hexadecoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide has a molecular weight of 502.16 g/mol, XLogP of 7.95, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-hexadecoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide is sourced from PubChem (CID 19014910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).