2-methylprop-1-ene;trimethyl-[3-(pentylamino)oxypropyl]azanium;chloride

C15H35ClN2O — CID 175372771

IUPAC2-methylprop-1-ene;trimethyl-[3-(pentylamino)oxypropyl]azanium;chloride
SMILESC=C(C)C.CCCCCNOCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C11H27N2O.C4H8.ClH/c1-5-6-7-9-12-14-11-8-10-13(2,3)4;1-4(2)3;/h12H,5-11H2,1-4H3;1H2,2-3H3;1H/q+1;;/p-1
InChIKeyNKKLFZDIGDUTMG-UHFFFAOYSA-M
MW294.91 g/mol
LogP0.38
Rot. Bonds9

About 2-methylprop-1-ene;trimethyl-[3-(pentylamino)oxypropyl]azanium;chloride

2-methylprop-1-ene;trimethyl-[3-(pentylamino)oxypropyl]azanium;chloride (PubChem CID 175372771) has the molecular formula C15H35ClN2O and a molecular weight of 294.91 g/mol. Its IUPAC name is 2-methylprop-1-ene;trimethyl-[3-(pentylamino)oxypropyl]azanium;chloride.

Molecular Properties

Compound Name2-methylprop-1-ene;trimethyl-[3-(pentylamino)oxypropyl]azanium;chloride
PubChem CID175372771
Molecular FormulaC15H35ClN2O
Molecular Weight294.91 g/mol
Exact Mass294.24
IUPAC Name2-methylprop-1-ene;trimethyl-[3-(pentylamino)oxypropyl]azanium;chloride
SMILESC=C(C)C.CCCCCNOCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C11H27N2O.C4H8.ClH/c1-5-6-7-9-12-14-11-8-10-13(2,3)4;1-4(2)3;/h12H,5-11H2,1-4H3;1H2,2-3H3;1H/q+1;;/p-1
InChIKeyNKKLFZDIGDUTMG-UHFFFAOYSA-M
XLogP0.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.91
LogP ≤ 50.38
H-Bond Donors ≤ 51
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

2-(hexylamino)oxyethyl-trimethylazanium
CID 141013083
N-butoxydecan-1-amine
CID 154317996
N-[2-(pentylamino)oxyethoxy]pentan-1-amine
CID 87873811
CID 174727700
CID 174727700
3-dodecoxy-N-tetradecoxypropan-1-amine
CID 87645164
3-(dodecylamino)propyl-trimethylazanium chloride
CID 166791709
N-octadecoxypropan-1-amine
CID 18519352
6-(decylamino)hexyl-trimethylazanium;chloride;hydrochloride
CID 71315261
trimethyl-[3-(2-methylprop-2-enoxy)propyl]azanium
CID 88729862
ethyl(trimethyl)azanium;trimethyl(tetradecyl)azanium;dichloride
CID 157278178
butyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
CID 87942393
bis(trimethyl(octadecyl)azanium) dichloride
CID 139683023

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-1-ene;trimethyl-[3-(pentylamino)oxypropyl]azanium;chloride?
The IUPAC name of 2-methylprop-1-ene;trimethyl-[3-(pentylamino)oxypropyl]azanium;chloride (CID 175372771) is 2-methylprop-1-ene;trimethyl-[3-(pentylamino)oxypropyl]azanium;chloride.
What is the SMILES notation for 2-methylprop-1-ene;trimethyl-[3-(pentylamino)oxypropyl]azanium;chloride?
The canonical SMILES for 2-methylprop-1-ene;trimethyl-[3-(pentylamino)oxypropyl]azanium;chloride is C=C(C)C.CCCCCNOCCC[N+](C)(C)C.[Cl-].
What is the InChIKey of 2-methylprop-1-ene;trimethyl-[3-(pentylamino)oxypropyl]azanium;chloride?
The InChIKey is NKKLFZDIGDUTMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H27N2O.C4H8.ClH/c1-5-6-7-9-12-14-11-8-10-13(2,3)4;1-4(2)3;/h12H,5-11H2,1-4H3;1H2,2-3H3;1H/q+1;;/p-1.
What are the key properties of 2-methylprop-1-ene;trimethyl-[3-(pentylamino)oxypropyl]azanium;chloride?
2-methylprop-1-ene;trimethyl-[3-(pentylamino)oxypropyl]azanium;chloride has a molecular weight of 294.91 g/mol, XLogP of 0.38, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-1-ene;trimethyl-[3-(pentylamino)oxypropyl]azanium;chloride is sourced from PubChem (CID 175372771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).