1-hydroxydodecylidene-[3-[2-hydroxyethyl(methyl)amino]propyl]azanium

C18H39N2O2+ — CID 100955051

IUPAC1-hydroxydodecylidene-[3-[2-hydroxyethyl(methyl)amino]propyl]azanium
SMILESCCCCCCCCCCC/C(O)=[NH+]/CCCN(C)CCO
InChIInChI=1S/C18H38N2O2/c1-3-4-5-6-7-8-9-10-11-13-18(22)19-14-12-15-20(2)16-17-21/h21H,3-17H2,1-2H3,(H,19,22)/p+1
InChIKeyIIEALNWTDDNLMQ-UHFFFAOYSA-O
MW315.52 g/mol
LogP2.26
Rot. Bonds16

About 1-hydroxydodecylidene-[3-[2-hydroxyethyl(methyl)amino]propyl]azanium

1-hydroxydodecylidene-[3-[2-hydroxyethyl(methyl)amino]propyl]azanium (PubChem CID 100955051) has the molecular formula C18H39N2O2+ and a molecular weight of 315.52 g/mol. Its IUPAC name is 1-hydroxydodecylidene-[3-[2-hydroxyethyl(methyl)amino]propyl]azanium.

Molecular Properties

Compound Name1-hydroxydodecylidene-[3-[2-hydroxyethyl(methyl)amino]propyl]azanium
PubChem CID100955051
Molecular FormulaC18H39N2O2+
Molecular Weight315.52 g/mol
Exact Mass315.30
IUPAC Name1-hydroxydodecylidene-[3-[2-hydroxyethyl(methyl)amino]propyl]azanium
SMILESCCCCCCCCCCC/C(O)=[NH+]/CCCN(C)CCO
InChIInChI=1S/C18H38N2O2/c1-3-4-5-6-7-8-9-10-11-13-18(22)19-14-12-15-20(2)16-17-21/h21H,3-17H2,1-2H3,(H,19,22)/p+1
InChIKeyIIEALNWTDDNLMQ-UHFFFAOYSA-O
XLogP2.26
TPSA57.67 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.52
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[methyl(undecyl)amino]ethanol;hydrochloride
CID 174969696
2-[heptadecyl(methyl)amino]ethanol;hydrochloride
CID 175607509
3-[hexadecanoyloxy(methyl)amino]propyl-(1-hydroxyhexadecylidene)azanium
CID 100955041
2-[2-[hexyl(methyl)amino]ethyl-methylamino]ethanol;dihydrochloride
CID 167715204
4-[methyl(octyl)amino]butan-1-ol
CID 87238675
N-[3-[2-hydroxyethyl(methyl)amino]propyl]pentadecanamide
CID 102462917
8-[2-hydroxyethyl(methyl)amino]octanoic acid
CID 170273809
N-dodecyl-N-methyldodecan-1-amine;tetradecane
CID 118268401
N,N'-dimethyl-N,N'-dioctyldecane-1,10-diamine
CID 19772875
N-hexyl-N-methyldodecan-1-amine
CID 139978744
N-methyl-N-octadecyloctadecan-1-amine;N-methyl-N-tetradecyltetradecan-1-amine
CID 172776346
N-methyl-N-pentacosylpentacosan-1-amine
CID 118952569

Frequently Asked Questions

What is the IUPAC name of 1-hydroxydodecylidene-[3-[2-hydroxyethyl(methyl)amino]propyl]azanium?
The IUPAC name of 1-hydroxydodecylidene-[3-[2-hydroxyethyl(methyl)amino]propyl]azanium (CID 100955051) is 1-hydroxydodecylidene-[3-[2-hydroxyethyl(methyl)amino]propyl]azanium.
What is the SMILES notation for 1-hydroxydodecylidene-[3-[2-hydroxyethyl(methyl)amino]propyl]azanium?
The canonical SMILES for 1-hydroxydodecylidene-[3-[2-hydroxyethyl(methyl)amino]propyl]azanium is CCCCCCCCCCC/C(O)=[NH+]/CCCN(C)CCO.
What is the InChIKey of 1-hydroxydodecylidene-[3-[2-hydroxyethyl(methyl)amino]propyl]azanium?
The InChIKey is IIEALNWTDDNLMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H38N2O2/c1-3-4-5-6-7-8-9-10-11-13-18(22)19-14-12-15-20(2)16-17-21/h21H,3-17H2,1-2H3,(H,19,22)/p+1.
What are the key properties of 1-hydroxydodecylidene-[3-[2-hydroxyethyl(methyl)amino]propyl]azanium?
1-hydroxydodecylidene-[3-[2-hydroxyethyl(methyl)amino]propyl]azanium has a molecular weight of 315.52 g/mol, XLogP of 2.26, 16 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxydodecylidene-[3-[2-hydroxyethyl(methyl)amino]propyl]azanium is sourced from PubChem (CID 100955051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).