3-carboxypropyl-dimethyl-[2-[(Z)-octadec-9-enoyl]oxyicosyl]azanium

C44H86NO4+ — CID 88681914

IUPAC3-carboxypropyl-dimethyl-[2-[(Z)-octadec-9-enoyl]oxyicosyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C[N+](C)(C)CCCC(=O)O
InChIInChI=1S/C44H85NO4/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-37-42(41-45(3,4)40-36-38-43(46)47)49-44(48)39-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h20,22,42H,5-19,21,23-41H2,1-4H3/p+1/b22-20-
InChIKeyGHYHEDVZVORRPE-XDOYNYLZSA-O
MW693.18 g/mol
LogP13.53
Rot. Bonds39

About 3-carboxypropyl-dimethyl-[2-[(Z)-octadec-9-enoyl]oxyicosyl]azanium

3-carboxypropyl-dimethyl-[2-[(Z)-octadec-9-enoyl]oxyicosyl]azanium (PubChem CID 88681914) has the molecular formula C44H86NO4+ and a molecular weight of 693.18 g/mol. Its IUPAC name is 3-carboxypropyl-dimethyl-[2-[(Z)-octadec-9-enoyl]oxyicosyl]azanium.

Molecular Properties

Compound Name3-carboxypropyl-dimethyl-[2-[(Z)-octadec-9-enoyl]oxyicosyl]azanium
PubChem CID88681914
Molecular FormulaC44H86NO4+
Molecular Weight693.18 g/mol
Exact Mass692.66
IUPAC Name3-carboxypropyl-dimethyl-[2-[(Z)-octadec-9-enoyl]oxyicosyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C[N+](C)(C)CCCC(=O)O
InChIInChI=1S/C44H85NO4/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-37-42(41-45(3,4)40-36-38-43(46)47)49-44(48)39-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h20,22,42H,5-19,21,23-41H2,1-4H3/p+1/b22-20-
InChIKeyGHYHEDVZVORRPE-XDOYNYLZSA-O
XLogP13.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.18
LogP ≤ 513.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

4-[dimethyl-[2-[(Z)-octadec-9-enoyl]oxyhexadecyl]azaniumyl]butanoate
CID 88682241
9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134731283
(Z)-9-heptadecanoyloxyhexacos-15-enoic acid
CID 138158627
6-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134730265
14-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134726345
12-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134743453
9-[(Z)-octadec-9-enoyl]oxydocosanoic acid
CID 134764498
7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid
CID 138142268
13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid
CID 134749410
12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid
CID 134770292
17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134759185
10-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134732553

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl-dimethyl-[2-[(Z)-octadec-9-enoyl]oxyicosyl]azanium?
The IUPAC name of 3-carboxypropyl-dimethyl-[2-[(Z)-octadec-9-enoyl]oxyicosyl]azanium (CID 88681914) is 3-carboxypropyl-dimethyl-[2-[(Z)-octadec-9-enoyl]oxyicosyl]azanium.
What is the SMILES notation for 3-carboxypropyl-dimethyl-[2-[(Z)-octadec-9-enoyl]oxyicosyl]azanium?
The canonical SMILES for 3-carboxypropyl-dimethyl-[2-[(Z)-octadec-9-enoyl]oxyicosyl]azanium is CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C[N+](C)(C)CCCC(=O)O.
What is the InChIKey of 3-carboxypropyl-dimethyl-[2-[(Z)-octadec-9-enoyl]oxyicosyl]azanium?
The InChIKey is GHYHEDVZVORRPE-XDOYNYLZSA-O. The full InChI is InChI=1S/C44H85NO4/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-37-42(41-45(3,4)40-36-38-43(46)47)49-44(48)39-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h20,22,42H,5-19,21,23-41H2,1-4H3/p+1/b22-20-.
What are the key properties of 3-carboxypropyl-dimethyl-[2-[(Z)-octadec-9-enoyl]oxyicosyl]azanium?
3-carboxypropyl-dimethyl-[2-[(Z)-octadec-9-enoyl]oxyicosyl]azanium has a molecular weight of 693.18 g/mol, XLogP of 13.53, 39 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl-dimethyl-[2-[(Z)-octadec-9-enoyl]oxyicosyl]azanium is sourced from PubChem (CID 88681914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).