trimethyl-[4-oxo-4-[3-(7-oxo-7-pentadecan-8-yloxyheptyl)tridecoxy]butyl]azanium

C42H84NO4+ — CID 178118564

IUPACtrimethyl-[4-oxo-4-[3-(7-oxo-7-pentadecan-8-yloxyheptyl)tridecoxy]butyl]azanium
SMILESCCCCCCCCCCC(CCCCCCC(=O)OC(CCCCCCC)CCCCCCC)CCOC(=O)CCC[N+](C)(C)C
InChIInChI=1S/C42H84NO4/c1-7-10-13-16-17-18-21-24-30-39(36-38-46-41(44)35-29-37-43(4,5)6)31-25-22-23-28-34-42(45)47-40(32-26-19-14-11-8-2)33-27-20-15-12-9-3/h39-40H,7-38H2,1-6H3/q+1
InChIKeyWGDWEHMJRXFSFK-UHFFFAOYSA-N
MW667.14 g/mol
LogP12.53
Rot. Bonds36

About trimethyl-[4-oxo-4-[3-(7-oxo-7-pentadecan-8-yloxyheptyl)tridecoxy]butyl]azanium

trimethyl-[4-oxo-4-[3-(7-oxo-7-pentadecan-8-yloxyheptyl)tridecoxy]butyl]azanium (PubChem CID 178118564) has the molecular formula C42H84NO4+ and a molecular weight of 667.14 g/mol. Its IUPAC name is trimethyl-[4-oxo-4-[3-(7-oxo-7-pentadecan-8-yloxyheptyl)tridecoxy]butyl]azanium.

Molecular Properties

Compound Nametrimethyl-[4-oxo-4-[3-(7-oxo-7-pentadecan-8-yloxyheptyl)tridecoxy]butyl]azanium
PubChem CID178118564
Molecular FormulaC42H84NO4+
Molecular Weight667.14 g/mol
Exact Mass666.64
IUPAC Nametrimethyl-[4-oxo-4-[3-(7-oxo-7-pentadecan-8-yloxyheptyl)tridecoxy]butyl]azanium
SMILESCCCCCCCCCCC(CCCCCCC(=O)OC(CCCCCCC)CCCCCCC)CCOC(=O)CCC[N+](C)(C)C
InChIInChI=1S/C42H84NO4/c1-7-10-13-16-17-18-21-24-30-39(36-38-46-41(44)35-29-37-43(4,5)6)31-25-22-23-28-34-42(45)47-40(32-26-19-14-11-8-2)33-27-20-15-12-9-3/h39-40H,7-38H2,1-6H3/q+1
InChIKeyWGDWEHMJRXFSFK-UHFFFAOYSA-N
XLogP12.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.14
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
3-butylheptyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate;ethane
CID 178081116
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
4,5-di(tetradecanoyloxy)pentyl-trimethylazanium
CID 123885816
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
1-O-tert-butyl 17-O-(3-pentyloctyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 176573306
2-hexyldecyl 12-octadecanoyloxyoctadecanoate
CID 21119042

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-oxo-4-[3-(7-oxo-7-pentadecan-8-yloxyheptyl)tridecoxy]butyl]azanium?
The IUPAC name of trimethyl-[4-oxo-4-[3-(7-oxo-7-pentadecan-8-yloxyheptyl)tridecoxy]butyl]azanium (CID 178118564) is trimethyl-[4-oxo-4-[3-(7-oxo-7-pentadecan-8-yloxyheptyl)tridecoxy]butyl]azanium.
What is the SMILES notation for trimethyl-[4-oxo-4-[3-(7-oxo-7-pentadecan-8-yloxyheptyl)tridecoxy]butyl]azanium?
The canonical SMILES for trimethyl-[4-oxo-4-[3-(7-oxo-7-pentadecan-8-yloxyheptyl)tridecoxy]butyl]azanium is CCCCCCCCCCC(CCCCCCC(=O)OC(CCCCCCC)CCCCCCC)CCOC(=O)CCC[N+](C)(C)C.
What is the InChIKey of trimethyl-[4-oxo-4-[3-(7-oxo-7-pentadecan-8-yloxyheptyl)tridecoxy]butyl]azanium?
The InChIKey is WGDWEHMJRXFSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H84NO4/c1-7-10-13-16-17-18-21-24-30-39(36-38-46-41(44)35-29-37-43(4,5)6)31-25-22-23-28-34-42(45)47-40(32-26-19-14-11-8-2)33-27-20-15-12-9-3/h39-40H,7-38H2,1-6H3/q+1.
What are the key properties of trimethyl-[4-oxo-4-[3-(7-oxo-7-pentadecan-8-yloxyheptyl)tridecoxy]butyl]azanium?
trimethyl-[4-oxo-4-[3-(7-oxo-7-pentadecan-8-yloxyheptyl)tridecoxy]butyl]azanium has a molecular weight of 667.14 g/mol, XLogP of 12.53, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-oxo-4-[3-(7-oxo-7-pentadecan-8-yloxyheptyl)tridecoxy]butyl]azanium is sourced from PubChem (CID 178118564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).