[1-carboxy-3-(2-henicosanoyloxy-3-nonanoyloxypropoxy)propyl]-trimethylazanium

C40H78NO7+ — CID 138126428

IUPAC[1-carboxy-3-(2-henicosanoyloxy-3-nonanoyloxypropoxy)propyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCC
InChIInChI=1S/C40H77NO7/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-39(43)48-36(34-46-33-32-37(40(44)45)41(3,4)5)35-47-38(42)30-28-26-13-11-9-7-2/h36-37H,6-35H2,1-5H3/p+1
InChIKeyBHCUUDVUPLCKRR-UHFFFAOYSA-O
MW685.06 g/mol
LogP10.19
Rot. Bonds36

About [1-carboxy-3-(2-henicosanoyloxy-3-nonanoyloxypropoxy)propyl]-trimethylazanium

[1-carboxy-3-(2-henicosanoyloxy-3-nonanoyloxypropoxy)propyl]-trimethylazanium (PubChem CID 138126428) has the molecular formula C40H78NO7+ and a molecular weight of 685.06 g/mol. Its IUPAC name is [1-carboxy-3-(2-henicosanoyloxy-3-nonanoyloxypropoxy)propyl]-trimethylazanium.

Molecular Properties

Compound Name[1-carboxy-3-(2-henicosanoyloxy-3-nonanoyloxypropoxy)propyl]-trimethylazanium
PubChem CID138126428
Molecular FormulaC40H78NO7+
Molecular Weight685.06 g/mol
Exact Mass684.58
IUPAC Name[1-carboxy-3-(2-henicosanoyloxy-3-nonanoyloxypropoxy)propyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCC
InChIInChI=1S/C40H77NO7/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-39(43)48-36(34-46-33-32-37(40(44)45)41(3,4)5)35-47-38(42)30-28-26-13-11-9-7-2/h36-37H,6-35H2,1-5H3/p+1
InChIKeyBHCUUDVUPLCKRR-UHFFFAOYSA-O
XLogP10.19
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.06
LogP ≤ 510.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-carboxy-3-(2-decanoyloxy-3-docosanoyloxypropoxy)propyl]-trimethylazanium
CID 132999865
[1-carboxy-3-(3-decanoyloxy-2-henicosanoyloxypropoxy)propyl]-trimethylazanium
CID 133008491
[1-carboxy-3-(3-dodecanoyloxy-2-tetracosanoyloxypropoxy)propyl]-trimethylazanium
CID 133012323
[1-carboxy-3-[2,3-di(pentadecanoyloxy)propoxy]propyl]-trimethylazanium
CID 133002517
[1-carboxy-3-(2-hexadecanoyloxy-3-undecanoyloxypropoxy)propyl]-trimethylazanium
CID 133003221
[1-carboxy-3-(3-hexacosanoyloxy-2-pentadecanoyloxypropoxy)propyl]-trimethylazanium
CID 133002653
[1-carboxy-3-(3-octanoyloxy-2-tetradecanoyloxypropoxy)propyl]-trimethylazanium
CID 138259593
[1-carboxy-3-(2-docosanoyloxy-3-octanoyloxypropoxy)propyl]-trimethylazanium
CID 138306565
[1-carboxy-3-(3-heptanoyloxy-2-icosanoyloxypropoxy)propyl]-trimethylazanium
CID 138284271
[1-carboxy-3-(2-pentadecanoyloxy-3-tridecanoyloxypropoxy)propyl]-trimethylazanium
CID 133002505
[1-carboxy-3-(3-octadecanoyloxy-2-tetracosanoyloxypropoxy)propyl]-trimethylazanium
CID 133012371
[1-carboxy-3-(3-decanoyloxy-2-tricosanoyloxypropoxy)propyl]-trimethylazanium
CID 133011039

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-3-(2-henicosanoyloxy-3-nonanoyloxypropoxy)propyl]-trimethylazanium?
The IUPAC name of [1-carboxy-3-(2-henicosanoyloxy-3-nonanoyloxypropoxy)propyl]-trimethylazanium (CID 138126428) is [1-carboxy-3-(2-henicosanoyloxy-3-nonanoyloxypropoxy)propyl]-trimethylazanium.
What is the SMILES notation for [1-carboxy-3-(2-henicosanoyloxy-3-nonanoyloxypropoxy)propyl]-trimethylazanium?
The canonical SMILES for [1-carboxy-3-(2-henicosanoyloxy-3-nonanoyloxypropoxy)propyl]-trimethylazanium is CCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCC.
What is the InChIKey of [1-carboxy-3-(2-henicosanoyloxy-3-nonanoyloxypropoxy)propyl]-trimethylazanium?
The InChIKey is BHCUUDVUPLCKRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H77NO7/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-39(43)48-36(34-46-33-32-37(40(44)45)41(3,4)5)35-47-38(42)30-28-26-13-11-9-7-2/h36-37H,6-35H2,1-5H3/p+1.
What are the key properties of [1-carboxy-3-(2-henicosanoyloxy-3-nonanoyloxypropoxy)propyl]-trimethylazanium?
[1-carboxy-3-(2-henicosanoyloxy-3-nonanoyloxypropoxy)propyl]-trimethylazanium has a molecular weight of 685.06 g/mol, XLogP of 10.19, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-3-(2-henicosanoyloxy-3-nonanoyloxypropoxy)propyl]-trimethylazanium is sourced from PubChem (CID 138126428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).