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

C38H55IN2O2 — CID 19015575

IUPACN-[(4-hexadecoxy-2-methylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide
SMILESCCCCCCCCCCCCCCCCOc1ccc(CN(Cc2cc[n+](C)cc2)C(=O)c2ccccc2)c(C)c1.[I-]
InChIInChI=1S/C38H55N2O2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-29-42-37-24-23-36(33(2)30-37)32-40(31-34-25-27-39(3)28-26-34)38(41)35-21-18-17-19-22-35;/h17-19,21-28,30H,4-16,20,29,31-32H2,1-3H3;1H/q+1;/p-1
InChIKeyTUCOJFKCFFTSQC-UHFFFAOYSA-M
MW698.77 g/mol
LogP6.53
Rot. Bonds21

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

N-[(4-hexadecoxy-2-methylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide (PubChem CID 19015575) has the molecular formula C38H55IN2O2 and a molecular weight of 698.77 g/mol. Its IUPAC name is N-[(4-hexadecoxy-2-methylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide.

Molecular Properties

Compound NameN-[(4-hexadecoxy-2-methylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide
PubChem CID19015575
Molecular FormulaC38H55IN2O2
Molecular Weight698.77 g/mol
Exact Mass698.33
IUPAC NameN-[(4-hexadecoxy-2-methylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide
SMILESCCCCCCCCCCCCCCCCOc1ccc(CN(Cc2cc[n+](C)cc2)C(=O)c2ccccc2)c(C)c1.[I-]
InChIInChI=1S/C38H55N2O2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-29-42-37-24-23-36(33(2)30-37)32-40(31-34-25-27-39(3)28-26-34)38(41)35-21-18-17-19-22-35;/h17-19,21-28,30H,4-16,20,29,31-32H2,1-3H3;1H/q+1;/p-1
InChIKeyTUCOJFKCFFTSQC-UHFFFAOYSA-M
XLogP6.53
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.77
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-hexadecoxy-2-methylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide
CID 19015576
N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-hexadecoxy-2-methylphenyl)methyl]benzamide
CID 19015006
1-ethyl-N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide iodide
CID 19015551
N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxy-2-methylbenzamide iodide
CID 19016410
N-[(4-dodecoxy-2-methylphenyl)methyl]-1-ethylpyridin-1-ium-3-carboxamide iodide
CID 19015943
2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide
CID 19015136
N-benzyl-N-(2-cyanoethyl)-4-heptoxybenzamide
CID 43911723
N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-[(1-propylpyridin-1-ium-4-yl)methyl]methanesulfonamide
CID 19016108
2-[[4-(4-heptoxy-2-methylbenzoyl)oxyphenyl]methyl-[4-(phenacylamino)benzoyl]amino]acetic acid
CID 123814526
N-benzyl-4-butoxy-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 5126774
2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide
CID 19015137
N-benzyl-N-(2-cyanoethyl)-4-pentoxybenzamide
CID 43911706

Frequently Asked Questions

What is the IUPAC name of N-[(4-hexadecoxy-2-methylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide?
The IUPAC name of N-[(4-hexadecoxy-2-methylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide (CID 19015575) is N-[(4-hexadecoxy-2-methylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide.
What is the SMILES notation for N-[(4-hexadecoxy-2-methylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide?
The canonical SMILES for N-[(4-hexadecoxy-2-methylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide is CCCCCCCCCCCCCCCCOc1ccc(CN(Cc2cc[n+](C)cc2)C(=O)c2ccccc2)c(C)c1.[I-].
What is the InChIKey of N-[(4-hexadecoxy-2-methylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide?
The InChIKey is TUCOJFKCFFTSQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H55N2O2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-29-42-37-24-23-36(33(2)30-37)32-40(31-34-25-27-39(3)28-26-34)38(41)35-21-18-17-19-22-35;/h17-19,21-28,30H,4-16,20,29,31-32H2,1-3H3;1H/q+1;/p-1.
What are the key properties of N-[(4-hexadecoxy-2-methylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide?
N-[(4-hexadecoxy-2-methylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide has a molecular weight of 698.77 g/mol, XLogP of 6.53, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hexadecoxy-2-methylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide is sourced from PubChem (CID 19015575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).