(3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium

C22H42NO4+ — CID 139920210

IUPAC(3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium
SMILESCCCCCCCCC=CCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C22H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)27-20(18-21(24)25)19-23(2,3)4/h12-13,20H,5-11,14-19H2,1-4H3/p+1
InChIKeyUSVWKYFRVAQFKF-UHFFFAOYSA-O
MW384.58 g/mol
LogP4.95
Rot. Bonds17

About (3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium

(3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium (PubChem CID 139920210) has the molecular formula C22H42NO4+ and a molecular weight of 384.58 g/mol. Its IUPAC name is (3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium.

Molecular Properties

Compound Name(3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium
PubChem CID139920210
Molecular FormulaC22H42NO4+
Molecular Weight384.58 g/mol
Exact Mass384.31
IUPAC Name(3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium
SMILESCCCCCCCCC=CCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C22H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)27-20(18-21(24)25)19-23(2,3)4/h12-13,20H,5-11,14-19H2,1-4H3/p+1
InChIKeyUSVWKYFRVAQFKF-UHFFFAOYSA-O
XLogP4.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.58
LogP ≤ 54.95
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

[(2R)-3-carboxy-2-[(Z)-(113C)octadec-9-enoyl]oxypropyl]-trimethylazanium
CID 117064252
[(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium
CID 175600253
[3-carboxy-2-[(E)-nonadec-9-enoyl]oxypropyl]-trimethylazanium
CID 138118657
[3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium
CID 156961947
[3-carboxy-2-[(E)-dec-4-enoyl]oxypropyl]-trimethylazanium
CID 89350727
(3-carboxy-2-dodec-3-enoyloxypropyl)-trimethylazanium
CID 123828286
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748
[3-carboxy-2-[(Z)-13-carboxytridec-5-enoyl]oxypropyl]-trimethylazanium
CID 71464552
[(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride
CID 46853596
(3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride
CID 24802062
[(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride
CID 86752437

Frequently Asked Questions

What is the IUPAC name of (3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium?
The IUPAC name of (3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium (CID 139920210) is (3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium.
What is the SMILES notation for (3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium?
The canonical SMILES for (3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium is CCCCCCCCC=CCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of (3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium?
The InChIKey is USVWKYFRVAQFKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)27-20(18-21(24)25)19-23(2,3)4/h12-13,20H,5-11,14-19H2,1-4H3/p+1.
What are the key properties of (3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium?
(3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium has a molecular weight of 384.58 g/mol, XLogP of 4.95, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium is sourced from PubChem (CID 139920210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).