3-nonadecyl-4,5-dihydro-1H-imidazol-3-ium;pentan-1-amine;chloride

C27H58ClN3 — CID 70272813

IUPAC3-nonadecyl-4,5-dihydro-1H-imidazol-3-ium;pentan-1-amine;chloride
SMILESCCCCCCCCCCCCCCCCCCC[N+]1=CNCC1.CCCCCN.[Cl-]
InChIInChI=1S/C22H44N2.C5H13N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-21-19-23-22-24;1-2-3-4-5-6;/h22H,2-21H2,1H3;2-6H2,1H3;1H
InChIKeyPONIIZCWUNQKOJ-UHFFFAOYSA-N
MW460.24 g/mol
LogP4.42
Rot. Bonds21

About 3-nonadecyl-4,5-dihydro-1H-imidazol-3-ium;pentan-1-amine;chloride

3-nonadecyl-4,5-dihydro-1H-imidazol-3-ium;pentan-1-amine;chloride (PubChem CID 70272813) has the molecular formula C27H58ClN3 and a molecular weight of 460.24 g/mol. Its IUPAC name is 3-nonadecyl-4,5-dihydro-1H-imidazol-3-ium;pentan-1-amine;chloride.

Molecular Properties

Compound Name3-nonadecyl-4,5-dihydro-1H-imidazol-3-ium;pentan-1-amine;chloride
PubChem CID70272813
Molecular FormulaC27H58ClN3
Molecular Weight460.24 g/mol
Exact Mass459.43
IUPAC Name3-nonadecyl-4,5-dihydro-1H-imidazol-3-ium;pentan-1-amine;chloride
SMILESCCCCCCCCCCCCCCCCCCC[N+]1=CNCC1.CCCCCN.[Cl-]
InChIInChI=1S/C22H44N2.C5H13N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-21-19-23-22-24;1-2-3-4-5-6;/h22H,2-21H2,1H3;2-6H2,1H3;1H
InChIKeyPONIIZCWUNQKOJ-UHFFFAOYSA-N
XLogP4.42
TPSA41.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.24
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-dodecyl-4,5-dihydro-1H-imidazol-3-ium
CID 18981726
potassium;octadecan-1-amine;chloride
CID 174768392
tridecan-1-amine;undecan-1-amine
CID 23045943
butane-1,4-diamine;hexan-1-amine
CID 162097736
decan-1-amine;hexan-1-amine
CID 162216125
hexacosan-1-amine
CID 14550481
dotetracontan-1-amine
CID 14550497
benzene;octadecan-1-amine
CID 175562752
CID 158863549
CID 158863549
dodecan-1-amine;methane
CID 87204504
tetracosan-1-amine;hydrobromide
CID 175600580
decane;decane-1,10-diamine;methanediamine
CID 158649191

Frequently Asked Questions

What is the IUPAC name of 3-nonadecyl-4,5-dihydro-1H-imidazol-3-ium;pentan-1-amine;chloride?
The IUPAC name of 3-nonadecyl-4,5-dihydro-1H-imidazol-3-ium;pentan-1-amine;chloride (CID 70272813) is 3-nonadecyl-4,5-dihydro-1H-imidazol-3-ium;pentan-1-amine;chloride.
What is the SMILES notation for 3-nonadecyl-4,5-dihydro-1H-imidazol-3-ium;pentan-1-amine;chloride?
The canonical SMILES for 3-nonadecyl-4,5-dihydro-1H-imidazol-3-ium;pentan-1-amine;chloride is CCCCCCCCCCCCCCCCCCC[N+]1=CNCC1.CCCCCN.[Cl-].
What is the InChIKey of 3-nonadecyl-4,5-dihydro-1H-imidazol-3-ium;pentan-1-amine;chloride?
The InChIKey is PONIIZCWUNQKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2.C5H13N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-21-19-23-22-24;1-2-3-4-5-6;/h22H,2-21H2,1H3;2-6H2,1H3;1H.
What are the key properties of 3-nonadecyl-4,5-dihydro-1H-imidazol-3-ium;pentan-1-amine;chloride?
3-nonadecyl-4,5-dihydro-1H-imidazol-3-ium;pentan-1-amine;chloride has a molecular weight of 460.24 g/mol, XLogP of 4.42, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonadecyl-4,5-dihydro-1H-imidazol-3-ium;pentan-1-amine;chloride is sourced from PubChem (CID 70272813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).