N-hexan-2-yl-N-hexylhexan-1-amine;trihexyl(methyl)azanium

C37H81N2+ — CID 87516688

IUPACN-hexan-2-yl-N-hexylhexan-1-amine;trihexyl(methyl)azanium
SMILESCCCCCCN(CCCCCC)C(C)CCCC.CCCCCC[N+](C)(CCCCCC)CCCCCC
InChIInChI=1S/C19H42N.C18H39N/c1-5-8-11-14-17-20(4,18-15-12-9-6-2)19-16-13-10-7-3;1-5-8-11-13-16-19(17-14-12-9-6-2)18(4)15-10-7-3/h5-19H2,1-4H3;18H,5-17H2,1-4H3/q+1;
InChIKeyRAVKXFBGDLAZAX-UHFFFAOYSA-N
MW554.07 g/mol
LogP12.20
Rot. Bonds29

About N-hexan-2-yl-N-hexylhexan-1-amine;trihexyl(methyl)azanium

N-hexan-2-yl-N-hexylhexan-1-amine;trihexyl(methyl)azanium (PubChem CID 87516688) has the molecular formula C37H81N2+ and a molecular weight of 554.07 g/mol. Its IUPAC name is N-hexan-2-yl-N-hexylhexan-1-amine;trihexyl(methyl)azanium.

Molecular Properties

Compound NameN-hexan-2-yl-N-hexylhexan-1-amine;trihexyl(methyl)azanium
PubChem CID87516688
Molecular FormulaC37H81N2+
Molecular Weight554.07 g/mol
Exact Mass553.64
IUPAC NameN-hexan-2-yl-N-hexylhexan-1-amine;trihexyl(methyl)azanium
SMILESCCCCCCN(CCCCCC)C(C)CCCC.CCCCCC[N+](C)(CCCCCC)CCCCCC
InChIInChI=1S/C19H42N.C18H39N/c1-5-8-11-14-17-20(4,18-15-12-9-6-2)19-16-13-10-7-3;1-5-8-11-13-16-19(17-14-12-9-6-2)18(4)15-10-7-3/h5-19H2,1-4H3;18H,5-17H2,1-4H3/q+1;
InChIKeyRAVKXFBGDLAZAX-UHFFFAOYSA-N
XLogP12.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.07
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-N,N-dibutylhexan-2-amine
CID 124633708
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
decyl-heptyl-hexyl-methylazanium
CID 87904248
methyl-(4-methylpentyl)-di(undecyl)azanium
CID 167409272
azane;methyl-tri(tetradecyl)azanium
CID 172739350
butyl-dodecyl-methyl-octylazanium
CID 71382086
methyl-tri(nonyl)azanium iodide
CID 88652767
methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium
CID 19839253
triheptyl(methyl)azanium hydroxide
CID 87534234
trihexyl(methyl)azanium iodide
CID 87252050
methyl(trioctyl)azanium;hydrochloride
CID 174428259

Frequently Asked Questions

What is the IUPAC name of N-hexan-2-yl-N-hexylhexan-1-amine;trihexyl(methyl)azanium?
The IUPAC name of N-hexan-2-yl-N-hexylhexan-1-amine;trihexyl(methyl)azanium (CID 87516688) is N-hexan-2-yl-N-hexylhexan-1-amine;trihexyl(methyl)azanium.
What is the SMILES notation for N-hexan-2-yl-N-hexylhexan-1-amine;trihexyl(methyl)azanium?
The canonical SMILES for N-hexan-2-yl-N-hexylhexan-1-amine;trihexyl(methyl)azanium is CCCCCCN(CCCCCC)C(C)CCCC.CCCCCC[N+](C)(CCCCCC)CCCCCC.
What is the InChIKey of N-hexan-2-yl-N-hexylhexan-1-amine;trihexyl(methyl)azanium?
The InChIKey is RAVKXFBGDLAZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H42N.C18H39N/c1-5-8-11-14-17-20(4,18-15-12-9-6-2)19-16-13-10-7-3;1-5-8-11-13-16-19(17-14-12-9-6-2)18(4)15-10-7-3/h5-19H2,1-4H3;18H,5-17H2,1-4H3/q+1;.
What are the key properties of N-hexan-2-yl-N-hexylhexan-1-amine;trihexyl(methyl)azanium?
N-hexan-2-yl-N-hexylhexan-1-amine;trihexyl(methyl)azanium has a molecular weight of 554.07 g/mol, XLogP of 12.20, 29 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexan-2-yl-N-hexylhexan-1-amine;trihexyl(methyl)azanium is sourced from PubChem (CID 87516688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).