[(3R,4R)-1,1-dimethyl-4-[(9E,12E)-octadeca-9,12-dienoyl]oxypyrrolidin-1-ium-3-yl] (9E,12E)-octadeca-9,12-dienoate chloride

C42H74ClNO4 — CID 54674706

IUPAC[(3R,4R)-1,1-dimethyl-4-[(9E,12E)-octadeca-9,12-dienoyl]oxypyrrolidin-1-ium-3-yl] (9E,12E)-octadeca-9,12-dienoate chloride
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@@H]1C[N+](C)(C)C[C@H]1OC(=O)CCCCCCC/C=C/C/C=C/CCCCC.[Cl-]
InChIInChI=1S/C42H74NO4.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(44)46-39-37-43(3,4)38-40(39)47-42(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h13-16,19-22,39-40H,5-12,17-18,23-38H2,1-4H3;1H/q+1;/p-1/b15-13+,16-14+,21-19+,22-20+;/t39-,40-;/m1./s1
InChIKeyUJRICQCTBZOJKO-SZUFHBOJSA-M
MW692.51 g/mol
LogP8.53
Rot. Bonds30

About [(3R,4R)-1,1-dimethyl-4-[(9E,12E)-octadeca-9,12-dienoyl]oxypyrrolidin-1-ium-3-yl] (9E,12E)-octadeca-9,12-dienoate chloride

[(3R,4R)-1,1-dimethyl-4-[(9E,12E)-octadeca-9,12-dienoyl]oxypyrrolidin-1-ium-3-yl] (9E,12E)-octadeca-9,12-dienoate chloride (PubChem CID 54674706) has the molecular formula C42H74ClNO4 and a molecular weight of 692.51 g/mol. Its IUPAC name is [(3R,4R)-1,1-dimethyl-4-[(9E,12E)-octadeca-9,12-dienoyl]oxypyrrolidin-1-ium-3-yl] (9E,12E)-octadeca-9,12-dienoate chloride.

Molecular Properties

Compound Name[(3R,4R)-1,1-dimethyl-4-[(9E,12E)-octadeca-9,12-dienoyl]oxypyrrolidin-1-ium-3-yl] (9E,12E)-octadeca-9,12-dienoate chloride
PubChem CID54674706
Molecular FormulaC42H74ClNO4
Molecular Weight692.51 g/mol
Exact Mass691.53
IUPAC Name[(3R,4R)-1,1-dimethyl-4-[(9E,12E)-octadeca-9,12-dienoyl]oxypyrrolidin-1-ium-3-yl] (9E,12E)-octadeca-9,12-dienoate chloride
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@@H]1C[N+](C)(C)C[C@H]1OC(=O)CCCCCCC/C=C/C/C=C/CCCCC.[Cl-]
InChIInChI=1S/C42H74NO4.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(44)46-39-37-43(3,4)38-40(39)47-42(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h13-16,19-22,39-40H,5-12,17-18,23-38H2,1-4H3;1H/q+1;/p-1/b15-13+,16-14+,21-19+,22-20+;/t39-,40-;/m1./s1
InChIKeyUJRICQCTBZOJKO-SZUFHBOJSA-M
XLogP8.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.51
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(3R,4R)-1,1-dimethyl-4-[(9E,12E)-octadeca-9,12-dienoyl]oxypyrrolidin-1-ium-3-yl] (9E,12E)-octadeca-9,12-dienoate chloride with MolForge

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Related Compounds

methyl octadeca-6,9-dienoate
CID 549027
methyl icosa-8,11,14-trienoate
CID 519411
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651
[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
CID 87579236
(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
methyl (7Z,11Z,14Z)-icosa-7,11,14-trienoate
CID 91694374
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389
octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate
CID 141106196
methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride
CID 162316575
[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
CID 14636330
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1,1-dimethyl-4-[(9E,12E)-octadeca-9,12-dienoyl]oxypyrrolidin-1-ium-3-yl] (9E,12E)-octadeca-9,12-dienoate chloride?
The IUPAC name of [(3R,4R)-1,1-dimethyl-4-[(9E,12E)-octadeca-9,12-dienoyl]oxypyrrolidin-1-ium-3-yl] (9E,12E)-octadeca-9,12-dienoate chloride (CID 54674706) is [(3R,4R)-1,1-dimethyl-4-[(9E,12E)-octadeca-9,12-dienoyl]oxypyrrolidin-1-ium-3-yl] (9E,12E)-octadeca-9,12-dienoate chloride.
What is the SMILES notation for [(3R,4R)-1,1-dimethyl-4-[(9E,12E)-octadeca-9,12-dienoyl]oxypyrrolidin-1-ium-3-yl] (9E,12E)-octadeca-9,12-dienoate chloride?
The canonical SMILES for [(3R,4R)-1,1-dimethyl-4-[(9E,12E)-octadeca-9,12-dienoyl]oxypyrrolidin-1-ium-3-yl] (9E,12E)-octadeca-9,12-dienoate chloride is CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@@H]1C[N+](C)(C)C[C@H]1OC(=O)CCCCCCC/C=C/C/C=C/CCCCC.[Cl-].
What is the InChIKey of [(3R,4R)-1,1-dimethyl-4-[(9E,12E)-octadeca-9,12-dienoyl]oxypyrrolidin-1-ium-3-yl] (9E,12E)-octadeca-9,12-dienoate chloride?
The InChIKey is UJRICQCTBZOJKO-SZUFHBOJSA-M. The full InChI is InChI=1S/C42H74NO4.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(44)46-39-37-43(3,4)38-40(39)47-42(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h13-16,19-22,39-40H,5-12,17-18,23-38H2,1-4H3;1H/q+1;/p-1/b15-13+,16-14+,21-19+,22-20+;/t39-,40-;/m1./s1.
What are the key properties of [(3R,4R)-1,1-dimethyl-4-[(9E,12E)-octadeca-9,12-dienoyl]oxypyrrolidin-1-ium-3-yl] (9E,12E)-octadeca-9,12-dienoate chloride?
[(3R,4R)-1,1-dimethyl-4-[(9E,12E)-octadeca-9,12-dienoyl]oxypyrrolidin-1-ium-3-yl] (9E,12E)-octadeca-9,12-dienoate chloride has a molecular weight of 692.51 g/mol, XLogP of 8.53, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1,1-dimethyl-4-[(9E,12E)-octadeca-9,12-dienoyl]oxypyrrolidin-1-ium-3-yl] (9E,12E)-octadeca-9,12-dienoate chloride is sourced from PubChem (CID 54674706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).