(3S,4R)-4-[(4,5-dichloro-3-dodecanoyl-1-methyl-4H-imidazol-1-ium-5-yl)methyl]-3-(3-oxobutyl)oxolan-2-one

C25H41Cl2N2O4+ — CID 22800449

IUPAC(3S,4R)-4-[(4,5-dichloro-3-dodecanoyl-1-methyl-4H-imidazol-1-ium-5-yl)methyl]-3-(3-oxobutyl)oxolan-2-one
SMILESCCCCCCCCCCCC(=O)N1C=[N+](C)C(Cl)(C[C@H]2COC(=O)[C@H]2CCC(C)=O)C1Cl
InChIInChI=1S/C25H41Cl2N2O4/c1-4-5-6-7-8-9-10-11-12-13-22(31)29-18-28(3)25(27,24(29)26)16-20-17-33-23(32)21(20)15-14-19(2)30/h18,20-21,24H,4-17H2,1-3H3/q+1/t20-,21-,24?,25?/m0/s1
InChIKeyOPBUHFDPBIHBBO-SKGAXEKPSA-N
MW504.52 g/mol
LogP5.47
Rot. Bonds15

About (3S,4R)-4-[(4,5-dichloro-3-dodecanoyl-1-methyl-4H-imidazol-1-ium-5-yl)methyl]-3-(3-oxobutyl)oxolan-2-one

(3S,4R)-4-[(4,5-dichloro-3-dodecanoyl-1-methyl-4H-imidazol-1-ium-5-yl)methyl]-3-(3-oxobutyl)oxolan-2-one (PubChem CID 22800449) has the molecular formula C25H41Cl2N2O4+ and a molecular weight of 504.52 g/mol. Its IUPAC name is (3S,4R)-4-[(4,5-dichloro-3-dodecanoyl-1-methyl-4H-imidazol-1-ium-5-yl)methyl]-3-(3-oxobutyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,4R)-4-[(4,5-dichloro-3-dodecanoyl-1-methyl-4H-imidazol-1-ium-5-yl)methyl]-3-(3-oxobutyl)oxolan-2-one
PubChem CID22800449
Molecular FormulaC25H41Cl2N2O4+
Molecular Weight504.52 g/mol
Exact Mass503.24
IUPAC Name(3S,4R)-4-[(4,5-dichloro-3-dodecanoyl-1-methyl-4H-imidazol-1-ium-5-yl)methyl]-3-(3-oxobutyl)oxolan-2-one
SMILESCCCCCCCCCCCC(=O)N1C=[N+](C)C(Cl)(C[C@H]2COC(=O)[C@H]2CCC(C)=O)C1Cl
InChIInChI=1S/C25H41Cl2N2O4/c1-4-5-6-7-8-9-10-11-12-13-22(31)29-18-28(3)25(27,24(29)26)16-20-17-33-23(32)21(20)15-14-19(2)30/h18,20-21,24H,4-17H2,1-3H3/q+1/t20-,21-,24?,25?/m0/s1
InChIKeyOPBUHFDPBIHBBO-SKGAXEKPSA-N
XLogP5.47
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.52
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(4,5-dichloro-3-dodecanoyl-1-methyl-4H-imidazol-1-ium-5-yl)methyl]-3-(3-oxobutyl)oxolan-2-one?
The IUPAC name of (3S,4R)-4-[(4,5-dichloro-3-dodecanoyl-1-methyl-4H-imidazol-1-ium-5-yl)methyl]-3-(3-oxobutyl)oxolan-2-one (CID 22800449) is (3S,4R)-4-[(4,5-dichloro-3-dodecanoyl-1-methyl-4H-imidazol-1-ium-5-yl)methyl]-3-(3-oxobutyl)oxolan-2-one.
What is the SMILES notation for (3S,4R)-4-[(4,5-dichloro-3-dodecanoyl-1-methyl-4H-imidazol-1-ium-5-yl)methyl]-3-(3-oxobutyl)oxolan-2-one?
The canonical SMILES for (3S,4R)-4-[(4,5-dichloro-3-dodecanoyl-1-methyl-4H-imidazol-1-ium-5-yl)methyl]-3-(3-oxobutyl)oxolan-2-one is CCCCCCCCCCCC(=O)N1C=[N+](C)C(Cl)(C[C@H]2COC(=O)[C@H]2CCC(C)=O)C1Cl.
What is the InChIKey of (3S,4R)-4-[(4,5-dichloro-3-dodecanoyl-1-methyl-4H-imidazol-1-ium-5-yl)methyl]-3-(3-oxobutyl)oxolan-2-one?
The InChIKey is OPBUHFDPBIHBBO-SKGAXEKPSA-N. The full InChI is InChI=1S/C25H41Cl2N2O4/c1-4-5-6-7-8-9-10-11-12-13-22(31)29-18-28(3)25(27,24(29)26)16-20-17-33-23(32)21(20)15-14-19(2)30/h18,20-21,24H,4-17H2,1-3H3/q+1/t20-,21-,24?,25?/m0/s1.
What are the key properties of (3S,4R)-4-[(4,5-dichloro-3-dodecanoyl-1-methyl-4H-imidazol-1-ium-5-yl)methyl]-3-(3-oxobutyl)oxolan-2-one?
(3S,4R)-4-[(4,5-dichloro-3-dodecanoyl-1-methyl-4H-imidazol-1-ium-5-yl)methyl]-3-(3-oxobutyl)oxolan-2-one has a molecular weight of 504.52 g/mol, XLogP of 5.47, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(4,5-dichloro-3-dodecanoyl-1-methyl-4H-imidazol-1-ium-5-yl)methyl]-3-(3-oxobutyl)oxolan-2-one is sourced from PubChem (CID 22800449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).