1-(1-methyl-2-octadec-9-enoylpyridin-1-ium-3-yl)octadec-9-en-1-one chloride

C42H72ClNO2 — CID 68952519

IUPAC1-(1-methyl-2-octadec-9-enoylpyridin-1-ium-3-yl)octadec-9-en-1-one chloride
SMILESCCCCCCCCC=CCCCCCCCC(=O)c1ccc[n+](C)c1C(=O)CCCCCCCC=CCCCCCCCC.[Cl-]
InChIInChI=1S/C42H72NO2.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-40(44)39-35-34-38-43(3)42(39)41(45)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h18-21,34-35,38H,4-17,22-33,36-37H2,1-3H3;1H/q+1;/p-1
InChIKeySXDBJTDUDQQPAE-UHFFFAOYSA-M
MW658.50 g/mol
LogP9.96
Rot. Bonds32

About 1-(1-methyl-2-octadec-9-enoylpyridin-1-ium-3-yl)octadec-9-en-1-one chloride

1-(1-methyl-2-octadec-9-enoylpyridin-1-ium-3-yl)octadec-9-en-1-one chloride (PubChem CID 68952519) has the molecular formula C42H72ClNO2 and a molecular weight of 658.50 g/mol. Its IUPAC name is 1-(1-methyl-2-octadec-9-enoylpyridin-1-ium-3-yl)octadec-9-en-1-one chloride.

Molecular Properties

Compound Name1-(1-methyl-2-octadec-9-enoylpyridin-1-ium-3-yl)octadec-9-en-1-one chloride
PubChem CID68952519
Molecular FormulaC42H72ClNO2
Molecular Weight658.50 g/mol
Exact Mass657.53
IUPAC Name1-(1-methyl-2-octadec-9-enoylpyridin-1-ium-3-yl)octadec-9-en-1-one chloride
SMILESCCCCCCCCC=CCCCCCCCC(=O)c1ccc[n+](C)c1C(=O)CCCCCCCC=CCCCCCCCC.[Cl-]
InChIInChI=1S/C42H72NO2.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-40(44)39-35-34-38-43(3)42(39)41(45)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h18-21,34-35,38H,4-17,22-33,36-37H2,1-3H3;1H/q+1;/p-1
InChIKeySXDBJTDUDQQPAE-UHFFFAOYSA-M
XLogP9.96
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.50
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(2-hydroxyphenyl)octadec-9-en-1-one
CID 174651259
(Z)-1-(4-hydroxyphenyl)octadec-9-en-1-one
CID 14228728
(Z)-1-(2,6-dihydroxyphenyl)octadec-8-en-1-one
CID 10948772
4-octadec-9-enoylbenzaldehyde
CID 173082747
(9Z,12Z)-1-(2H-benzotriazol-4-yl)octadeca-9,12-dien-1-one
CID 141060807
1-(2-hydroxy-3-octanoylphenyl)octan-1-one
CID 23530125
1-thiophen-2-yloctadec-9-en-1-one
CID 66809162
1-(2-chlorophenyl)dodecan-1-one
CID 114963350
1-(2-methylphenyl)undecan-1-one
CID 63409592
1-(2-methylphenyl)nonan-1-one
CID 63409672
1-(2-aminophenyl)octan-1-one
CID 64829239
1-(2-aminophenyl)pentadecan-1-one
CID 101449964

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2-octadec-9-enoylpyridin-1-ium-3-yl)octadec-9-en-1-one chloride?
The IUPAC name of 1-(1-methyl-2-octadec-9-enoylpyridin-1-ium-3-yl)octadec-9-en-1-one chloride (CID 68952519) is 1-(1-methyl-2-octadec-9-enoylpyridin-1-ium-3-yl)octadec-9-en-1-one chloride.
What is the SMILES notation for 1-(1-methyl-2-octadec-9-enoylpyridin-1-ium-3-yl)octadec-9-en-1-one chloride?
The canonical SMILES for 1-(1-methyl-2-octadec-9-enoylpyridin-1-ium-3-yl)octadec-9-en-1-one chloride is CCCCCCCCC=CCCCCCCCC(=O)c1ccc[n+](C)c1C(=O)CCCCCCCC=CCCCCCCCC.[Cl-].
What is the InChIKey of 1-(1-methyl-2-octadec-9-enoylpyridin-1-ium-3-yl)octadec-9-en-1-one chloride?
The InChIKey is SXDBJTDUDQQPAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H72NO2.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-40(44)39-35-34-38-43(3)42(39)41(45)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h18-21,34-35,38H,4-17,22-33,36-37H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(1-methyl-2-octadec-9-enoylpyridin-1-ium-3-yl)octadec-9-en-1-one chloride?
1-(1-methyl-2-octadec-9-enoylpyridin-1-ium-3-yl)octadec-9-en-1-one chloride has a molecular weight of 658.50 g/mol, XLogP of 9.96, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-2-octadec-9-enoylpyridin-1-ium-3-yl)octadec-9-en-1-one chloride is sourced from PubChem (CID 68952519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).