N-[(3-chloro-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-4-carboxamide

C34H46ClN2O2+ — CID 19015625

IUPACN-[(3-chloro-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-4-carboxamide
SMILESCCCCCCCCCCCCOc1ccc(CN(C(=O)c2cc[n+](CCC)cc2)c2ccccc2)cc1Cl
InChIInChI=1S/C34H46ClN2O2/c1-3-5-6-7-8-9-10-11-12-16-26-39-33-20-19-29(27-32(33)35)28-37(31-17-14-13-15-18-31)34(38)30-21-24-36(23-4-2)25-22-30/h13-15,17-22,24-25,27H,3-12,16,23,26,28H2,1-2H3/q+1
InChIKeyNQAWSVBYUMWYCZ-UHFFFAOYSA-N
MW550.21 g/mol
LogP9.18
Rot. Bonds18

About N-[(3-chloro-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-4-carboxamide

N-[(3-chloro-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-4-carboxamide (PubChem CID 19015625) has the molecular formula C34H46ClN2O2+ and a molecular weight of 550.21 g/mol. Its IUPAC name is N-[(3-chloro-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-4-carboxamide
PubChem CID19015625
Molecular FormulaC34H46ClN2O2+
Molecular Weight550.21 g/mol
Exact Mass549.32
IUPAC NameN-[(3-chloro-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-4-carboxamide
SMILESCCCCCCCCCCCCOc1ccc(CN(C(=O)c2cc[n+](CCC)cc2)c2ccccc2)cc1Cl
InChIInChI=1S/C34H46ClN2O2/c1-3-5-6-7-8-9-10-11-12-16-26-39-33-20-19-29(27-32(33)35)28-37(31-17-14-13-15-18-31)34(38)30-21-24-36(23-4-2)25-22-30/h13-15,17-22,24-25,27H,3-12,16,23,26,28H2,1-2H3/q+1
InChIKeyNQAWSVBYUMWYCZ-UHFFFAOYSA-N
XLogP9.18
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.21
LogP ≤ 59.18
H-Bond Donors ≤ 50
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

N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide
CID 19014895
N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide
CID 19015469
N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide
CID 19016323
N-[(3-chloro-4-tetradecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide
CID 19014762
N-[(3-chloro-4-dodecoxyphenyl)methyl]-2-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]benzamide iodide
CID 19014737
N-[(4-dodecoxy-3-methoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-2-carboxamide iodide
CID 19015043
N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide iodide
CID 19015406
N-(3-chloro-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide
CID 19016054
N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-1-methyl-N-phenylpyridin-1-ium-2-carboxamide
CID 19015427
N-[2-(3-chloro-4-tetradecoxyphenyl)ethyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
CID 19924598
1-ethyl-N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide
CID 19015915
(3-chloro-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 19015285

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-4-carboxamide?
The IUPAC name of N-[(3-chloro-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-4-carboxamide (CID 19015625) is N-[(3-chloro-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[(3-chloro-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-4-carboxamide is CCCCCCCCCCCCOc1ccc(CN(C(=O)c2cc[n+](CCC)cc2)c2ccccc2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-4-carboxamide?
The InChIKey is NQAWSVBYUMWYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46ClN2O2/c1-3-5-6-7-8-9-10-11-12-16-26-39-33-20-19-29(27-32(33)35)28-37(31-17-14-13-15-18-31)34(38)30-21-24-36(23-4-2)25-22-30/h13-15,17-22,24-25,27H,3-12,16,23,26,28H2,1-2H3/q+1.
What are the key properties of N-[(3-chloro-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-4-carboxamide?
N-[(3-chloro-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-4-carboxamide has a molecular weight of 550.21 g/mol, XLogP of 9.18, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-4-carboxamide is sourced from PubChem (CID 19015625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).