ethyl-methyl-[(7-methyloctanoylamino)methyl]-propylazanium;ethyl sulfate

C18H40N2O5S — CID 175124399

IUPACethyl-methyl-[(7-methyloctanoylamino)methyl]-propylazanium;ethyl sulfate
SMILESCCC[N+](C)(CC)CNC(=O)CCCCCC(C)C.CCOS(=O)(=O)[O-]
InChIInChI=1S/C16H34N2O.C2H6O4S/c1-6-13-18(5,7-2)14-17-16(19)12-10-8-9-11-15(3)4;1-2-6-7(3,4)5/h15H,6-14H2,1-5H3;2H2,1H3,(H,3,4,5)
InChIKeyUDDNXCIYZSPGKX-UHFFFAOYSA-N
MW396.59 g/mol
LogP3.03
Rot. Bonds13

About ethyl-methyl-[(7-methyloctanoylamino)methyl]-propylazanium;ethyl sulfate

ethyl-methyl-[(7-methyloctanoylamino)methyl]-propylazanium;ethyl sulfate (PubChem CID 175124399) has the molecular formula C18H40N2O5S and a molecular weight of 396.59 g/mol. Its IUPAC name is ethyl-methyl-[(7-methyloctanoylamino)methyl]-propylazanium;ethyl sulfate.

Molecular Properties

Compound Nameethyl-methyl-[(7-methyloctanoylamino)methyl]-propylazanium;ethyl sulfate
PubChem CID175124399
Molecular FormulaC18H40N2O5S
Molecular Weight396.59 g/mol
Exact Mass396.27
IUPAC Nameethyl-methyl-[(7-methyloctanoylamino)methyl]-propylazanium;ethyl sulfate
SMILESCCC[N+](C)(CC)CNC(=O)CCCCCC(C)C.CCOS(=O)(=O)[O-]
InChIInChI=1S/C16H34N2O.C2H6O4S/c1-6-13-18(5,7-2)14-17-16(19)12-10-8-9-11-15(3)4;1-2-6-7(3,4)5/h15H,6-14H2,1-5H3;2H2,1H3,(H,3,4,5)
InChIKeyUDDNXCIYZSPGKX-UHFFFAOYSA-N
XLogP3.03
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.59
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

ethyl-methyl-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;ethyl sulfate
CID 139595653
ethyl-dimethyl-(8-methyl-5-oxononyl)azanium;ethyl sulfate
CID 159488918
3-[[(Z)-docos-13-enoyl]amino]propyl-ethyl-dimethylazanium;ethyl sulfate
CID 175020927
ethyl-[3-(2-hydroxyhexadecanoylamino)propyl]-dimethylazanium;ethyl sulfate
CID 139032977
ethyl sulfate;triethyl(methyl)azanium
CID 118676380
N-butyl-7-methyloctanamide
CID 154028337
N-hexyl-6-methylheptanamide
CID 141197249
ethyl sulfate;tetramethylphosphanium
CID 161050866
2-(7-methyloctanoylamino)acetic acid
CID 21289225
2-(12-methyltridecanoylamino)ethanesulfonic acid
CID 87792920
ethyl-[5-[ethyl(dimethyl)azaniumyl]pentyl]-dimethylazanium;ethyl sulfate
CID 89422341
ethyl sulfate;hexadecan-2-ylazanium
CID 18691740

Frequently Asked Questions

What is the IUPAC name of ethyl-methyl-[(7-methyloctanoylamino)methyl]-propylazanium;ethyl sulfate?
The IUPAC name of ethyl-methyl-[(7-methyloctanoylamino)methyl]-propylazanium;ethyl sulfate (CID 175124399) is ethyl-methyl-[(7-methyloctanoylamino)methyl]-propylazanium;ethyl sulfate.
What is the SMILES notation for ethyl-methyl-[(7-methyloctanoylamino)methyl]-propylazanium;ethyl sulfate?
The canonical SMILES for ethyl-methyl-[(7-methyloctanoylamino)methyl]-propylazanium;ethyl sulfate is CCC[N+](C)(CC)CNC(=O)CCCCCC(C)C.CCOS(=O)(=O)[O-].
What is the InChIKey of ethyl-methyl-[(7-methyloctanoylamino)methyl]-propylazanium;ethyl sulfate?
The InChIKey is UDDNXCIYZSPGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O.C2H6O4S/c1-6-13-18(5,7-2)14-17-16(19)12-10-8-9-11-15(3)4;1-2-6-7(3,4)5/h15H,6-14H2,1-5H3;2H2,1H3,(H,3,4,5).
What are the key properties of ethyl-methyl-[(7-methyloctanoylamino)methyl]-propylazanium;ethyl sulfate?
ethyl-methyl-[(7-methyloctanoylamino)methyl]-propylazanium;ethyl sulfate has a molecular weight of 396.59 g/mol, XLogP of 3.03, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-methyl-[(7-methyloctanoylamino)methyl]-propylazanium;ethyl sulfate is sourced from PubChem (CID 175124399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).