1-[dodecyl(propyl)amino]butyl-trimethylazanium bromide

C22H49BrN2 — CID 141374544

IUPAC1-[dodecyl(propyl)amino]butyl-trimethylazanium bromide
SMILESCCCCCCCCCCCCN(CCC)C(CCC)[N+](C)(C)C.[Br-]
InChIInChI=1S/C22H49N2.BrH/c1-7-10-11-12-13-14-15-16-17-18-21-23(20-9-3)22(19-8-2)24(4,5)6;/h22H,7-21H2,1-6H3;1H/q+1;/p-1
InChIKeyRPILBDVRCGISCX-UHFFFAOYSA-M
MW421.55 g/mol
LogP3.46
Rot. Bonds17

About 1-[dodecyl(propyl)amino]butyl-trimethylazanium bromide

1-[dodecyl(propyl)amino]butyl-trimethylazanium bromide (PubChem CID 141374544) has the molecular formula C22H49BrN2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 1-[dodecyl(propyl)amino]butyl-trimethylazanium bromide.

Molecular Properties

Compound Name1-[dodecyl(propyl)amino]butyl-trimethylazanium bromide
PubChem CID141374544
Molecular FormulaC22H49BrN2
Molecular Weight421.55 g/mol
Exact Mass420.31
IUPAC Name1-[dodecyl(propyl)amino]butyl-trimethylazanium bromide
SMILESCCCCCCCCCCCCN(CCC)C(CCC)[N+](C)(C)C.[Br-]
InChIInChI=1S/C22H49N2.BrH/c1-7-10-11-12-13-14-15-16-17-18-21-23(20-9-3)22(19-8-2)24(4,5)6;/h22H,7-21H2,1-6H3;1H/q+1;/p-1
InChIKeyRPILBDVRCGISCX-UHFFFAOYSA-M
XLogP3.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N,1-N',1-N'-tetrakis-decyldecane-1,1-diamine
CID 152588936
N,N-dibutyltridecan-4-amine
CID 139649762
N,N-dibutyldocosan-4-amine;hydrochloride
CID 88809757
N-dodecyl-N-propan-2-yltetradecan-1-amine
CID 87516029
N-hexan-2-yl-N-hexylhexan-1-amine;trihexyl(methyl)azanium
CID 87516688
N-ethyl-N-propylicosan-2-amine
CID 172693354
2-(didecylamino)pentanoic acid
CID 101314079
1-[hexadecyl(pentyl)amino]oxypropyl-trimethylazanium
CID 174444651
2-[di(tridecyl)amino]pentanoic acid
CID 101314139
N-octyl-N-(1-phosphanylethyl)octan-1-amine
CID 21437049
1-[di(nonadecyl)amino]propan-1-ol
CID 87359207
1-[dodecyl(methyl)amino]ethyl-trimethylazanium
CID 141440762

Frequently Asked Questions

What is the IUPAC name of 1-[dodecyl(propyl)amino]butyl-trimethylazanium bromide?
The IUPAC name of 1-[dodecyl(propyl)amino]butyl-trimethylazanium bromide (CID 141374544) is 1-[dodecyl(propyl)amino]butyl-trimethylazanium bromide.
What is the SMILES notation for 1-[dodecyl(propyl)amino]butyl-trimethylazanium bromide?
The canonical SMILES for 1-[dodecyl(propyl)amino]butyl-trimethylazanium bromide is CCCCCCCCCCCCN(CCC)C(CCC)[N+](C)(C)C.[Br-].
What is the InChIKey of 1-[dodecyl(propyl)amino]butyl-trimethylazanium bromide?
The InChIKey is RPILBDVRCGISCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H49N2.BrH/c1-7-10-11-12-13-14-15-16-17-18-21-23(20-9-3)22(19-8-2)24(4,5)6;/h22H,7-21H2,1-6H3;1H/q+1;/p-1.
What are the key properties of 1-[dodecyl(propyl)amino]butyl-trimethylazanium bromide?
1-[dodecyl(propyl)amino]butyl-trimethylazanium bromide has a molecular weight of 421.55 g/mol, XLogP of 3.46, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dodecyl(propyl)amino]butyl-trimethylazanium bromide is sourced from PubChem (CID 141374544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).