N-[1-(4-hexadecoxy-3-methoxyphenyl)propyl]-1-propylpyridin-1-ium-4-carboxamide iodide

C35H57IN2O3 — CID 19015248

IUPACN-[1-(4-hexadecoxy-3-methoxyphenyl)propyl]-1-propylpyridin-1-ium-4-carboxamide iodide
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(CC)NC(=O)c2cc[n+](CCC)cc2)cc1OC.[I-]
InChIInChI=1S/C35H56N2O3.HI/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-28-40-33-22-21-31(29-34(33)39-4)32(7-3)36-35(38)30-23-26-37(25-6-2)27-24-30;/h21-24,26-27,29,32H,5-20,25,28H2,1-4H3;1H
InChIKeyOPUCBSBTOPQGPS-UHFFFAOYSA-N
MW680.76 g/mol
LogP6.14
Rot. Bonds23

About N-[1-(4-hexadecoxy-3-methoxyphenyl)propyl]-1-propylpyridin-1-ium-4-carboxamide iodide

N-[1-(4-hexadecoxy-3-methoxyphenyl)propyl]-1-propylpyridin-1-ium-4-carboxamide iodide (PubChem CID 19015248) has the molecular formula C35H57IN2O3 and a molecular weight of 680.76 g/mol. Its IUPAC name is N-[1-(4-hexadecoxy-3-methoxyphenyl)propyl]-1-propylpyridin-1-ium-4-carboxamide iodide.

Molecular Properties

Compound NameN-[1-(4-hexadecoxy-3-methoxyphenyl)propyl]-1-propylpyridin-1-ium-4-carboxamide iodide
PubChem CID19015248
Molecular FormulaC35H57IN2O3
Molecular Weight680.76 g/mol
Exact Mass680.34
IUPAC NameN-[1-(4-hexadecoxy-3-methoxyphenyl)propyl]-1-propylpyridin-1-ium-4-carboxamide iodide
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(CC)NC(=O)c2cc[n+](CCC)cc2)cc1OC.[I-]
InChIInChI=1S/C35H56N2O3.HI/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-28-40-33-22-21-31(29-34(33)39-4)32(7-3)36-35(38)30-23-26-37(25-6-2)27-24-30;/h21-24,26-27,29,32H,5-20,25,28H2,1-4H3;1H
InChIKeyOPUCBSBTOPQGPS-UHFFFAOYSA-N
XLogP6.14
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.76
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-propylpyridin-1-ium-4-carboxamide iodide
CID 19015279
4-fluoro-N-[[(4-fluorobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide
CID 18839438
4-bromo-N-[[(4-bromobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide
CID 5209328
4-chloro-N-[[(4-chlorobenzoyl)amino]-(3-methoxy-4-nonoxyphenyl)methyl]benzamide
CID 18839362
3,4-dimethoxy-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzamide
CID 55747285
N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-ethylpyridin-1-ium-4-carboxamide
CID 19014561
2-(4-dodecoxy-3-methoxyphenyl)-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide
CID 19015833
N-[acetamido-(4-hexoxy-3-methoxyphenyl)methyl]acetamide
CID 2139822
N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide
CID 7311220
N-(3-methoxy-4-tetradecoxybenzoyl)-1-propylpyridin-1-ium-3-carboxamide
CID 10032051
N-[1-(3,4-dimethoxyphenyl)propyl]-4-methoxybenzamide
CID 132651370
N-[(4-heptoxy-3-methoxyphenyl)-[(4-nitrobenzoyl)amino]methyl]-4-nitrobenzamide
CID 5209334

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-hexadecoxy-3-methoxyphenyl)propyl]-1-propylpyridin-1-ium-4-carboxamide iodide?
The IUPAC name of N-[1-(4-hexadecoxy-3-methoxyphenyl)propyl]-1-propylpyridin-1-ium-4-carboxamide iodide (CID 19015248) is N-[1-(4-hexadecoxy-3-methoxyphenyl)propyl]-1-propylpyridin-1-ium-4-carboxamide iodide.
What is the SMILES notation for N-[1-(4-hexadecoxy-3-methoxyphenyl)propyl]-1-propylpyridin-1-ium-4-carboxamide iodide?
The canonical SMILES for N-[1-(4-hexadecoxy-3-methoxyphenyl)propyl]-1-propylpyridin-1-ium-4-carboxamide iodide is CCCCCCCCCCCCCCCCOc1ccc(C(CC)NC(=O)c2cc[n+](CCC)cc2)cc1OC.[I-].
What is the InChIKey of N-[1-(4-hexadecoxy-3-methoxyphenyl)propyl]-1-propylpyridin-1-ium-4-carboxamide iodide?
The InChIKey is OPUCBSBTOPQGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56N2O3.HI/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-28-40-33-22-21-31(29-34(33)39-4)32(7-3)36-35(38)30-23-26-37(25-6-2)27-24-30;/h21-24,26-27,29,32H,5-20,25,28H2,1-4H3;1H.
What are the key properties of N-[1-(4-hexadecoxy-3-methoxyphenyl)propyl]-1-propylpyridin-1-ium-4-carboxamide iodide?
N-[1-(4-hexadecoxy-3-methoxyphenyl)propyl]-1-propylpyridin-1-ium-4-carboxamide iodide has a molecular weight of 680.76 g/mol, XLogP of 6.14, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-hexadecoxy-3-methoxyphenyl)propyl]-1-propylpyridin-1-ium-4-carboxamide iodide is sourced from PubChem (CID 19015248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).