ethyl-dihydroxy-pentadec-2-enylazanium bromide

C17H36BrNO2 — CID 174984171

IUPACethyl-dihydroxy-pentadec-2-enylazanium bromide
SMILESCCCCCCCCCCCCC=CC[N+](O)(O)CC.[Br-]
InChIInChI=1S/C17H36NO2.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19,20)4-2;/h15-16,19-20H,3-14,17H2,1-2H3;1H/q+1;/p-1
InChIKeyXXOIXRVQTFKVJW-UHFFFAOYSA-M
MW366.38 g/mol
LogP2.47
Rot. Bonds14

About ethyl-dihydroxy-pentadec-2-enylazanium bromide

ethyl-dihydroxy-pentadec-2-enylazanium bromide (PubChem CID 174984171) has the molecular formula C17H36BrNO2 and a molecular weight of 366.38 g/mol. Its IUPAC name is ethyl-dihydroxy-pentadec-2-enylazanium bromide.

Molecular Properties

Compound Nameethyl-dihydroxy-pentadec-2-enylazanium bromide
PubChem CID174984171
Molecular FormulaC17H36BrNO2
Molecular Weight366.38 g/mol
Exact Mass365.19
IUPAC Nameethyl-dihydroxy-pentadec-2-enylazanium bromide
SMILESCCCCCCCCCCCCC=CC[N+](O)(O)CC.[Br-]
InChIInChI=1S/C17H36NO2.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19,20)4-2;/h15-16,19-20H,3-14,17H2,1-2H3;1H/q+1;/p-1
InChIKeyXXOIXRVQTFKVJW-UHFFFAOYSA-M
XLogP2.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl-dihydroxy-pentadec-2-enylazanium
CID 174984172
trimethyl-[(E)-octadec-2-enyl]azanium bromide
CID 19848237
(24Z)-hexatriaconta-9,24-diene
CID 173127472
(Z)-docos-9-ene
CID 11690102
(E)-hexadec-6-ene
CID 5352260
(E)-hexacos-10-ene
CID 22172169
(E)-nonacos-10-ene
CID 14367300
tetratriacont-8-ene
CID 123670593
(E)-icos-10-ene
CID 10468895
heptatriacont-13-ene
CID 71378710
(E)-docos-6-ene
CID 22172020
triacont-12-ene
CID 54535715

Frequently Asked Questions

What is the IUPAC name of ethyl-dihydroxy-pentadec-2-enylazanium bromide?
The IUPAC name of ethyl-dihydroxy-pentadec-2-enylazanium bromide (CID 174984171) is ethyl-dihydroxy-pentadec-2-enylazanium bromide.
What is the SMILES notation for ethyl-dihydroxy-pentadec-2-enylazanium bromide?
The canonical SMILES for ethyl-dihydroxy-pentadec-2-enylazanium bromide is CCCCCCCCCCCCC=CC[N+](O)(O)CC.[Br-].
What is the InChIKey of ethyl-dihydroxy-pentadec-2-enylazanium bromide?
The InChIKey is XXOIXRVQTFKVJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H36NO2.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19,20)4-2;/h15-16,19-20H,3-14,17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of ethyl-dihydroxy-pentadec-2-enylazanium bromide?
ethyl-dihydroxy-pentadec-2-enylazanium bromide has a molecular weight of 366.38 g/mol, XLogP of 2.47, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dihydroxy-pentadec-2-enylazanium bromide is sourced from PubChem (CID 174984171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).