N,N-dibutyl-1-heptan-3-ylpyridin-1-ium-4-amine chloride

C20H37ClN2 — CID 23165283

IUPACN,N-dibutyl-1-heptan-3-ylpyridin-1-ium-4-amine chloride
SMILESCCCCC(CC)[n+]1ccc(N(CCCC)CCCC)cc1.[Cl-]
InChIInChI=1S/C20H37N2.ClH/c1-5-9-12-19(8-4)22-17-13-20(14-18-22)21(15-10-6-2)16-11-7-3;/h13-14,17-19H,5-12,15-16H2,1-4H3;1H/q+1;/p-1
InChIKeyFSMMBBZQSBRYBS-UHFFFAOYSA-M
MW340.98 g/mol
LogP2.53
Rot. Bonds12

About N,N-dibutyl-1-heptan-3-ylpyridin-1-ium-4-amine chloride

N,N-dibutyl-1-heptan-3-ylpyridin-1-ium-4-amine chloride (PubChem CID 23165283) has the molecular formula C20H37ClN2 and a molecular weight of 340.98 g/mol. Its IUPAC name is N,N-dibutyl-1-heptan-3-ylpyridin-1-ium-4-amine chloride.

Molecular Properties

Compound NameN,N-dibutyl-1-heptan-3-ylpyridin-1-ium-4-amine chloride
PubChem CID23165283
Molecular FormulaC20H37ClN2
Molecular Weight340.98 g/mol
Exact Mass340.26
IUPAC NameN,N-dibutyl-1-heptan-3-ylpyridin-1-ium-4-amine chloride
SMILESCCCCC(CC)[n+]1ccc(N(CCCC)CCCC)cc1.[Cl-]
InChIInChI=1S/C20H37N2.ClH/c1-5-9-12-19(8-4)22-17-13-20(14-18-22)21(15-10-6-2)16-11-7-3;/h13-14,17-19H,5-12,15-16H2,1-4H3;1H/q+1;/p-1
InChIKeyFSMMBBZQSBRYBS-UHFFFAOYSA-M
XLogP2.53
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.98
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-dibutyl-1-heptan-3-ylpyridin-1-ium-4-amine
CID 23165284
1-[1,10-dibromo-10-[4-(dihexylamino)pyridin-1-ium-1-yl]decyl]-N,N-dihexylpyridin-1-ium-4-amine
CID 90091998
1-(2-ethylhexyl)-N,N-dihexylpyridin-1-ium-4-amine
CID 13306849
1-ethyl-4-(1-octan-3-ylpyridin-1-ium-4-yl)pyridin-1-ium
CID 140856551
N,N-dibutyl-1-(3-trimethoxysilylpropyl)pyridin-1-ium-4-amine chloride
CID 19897981
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
N,N-dibutyl-4-fluoroaniline
CID 15399711
N,N-dibutyl-4-phosphanylaniline
CID 175417850
N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline
CID 67427433
4-[4-(dibutylamino)phenyl]aniline
CID 174369648
tributyl-[4-(didecylamino)phenyl]phosphanium
CID 151289967
[4-(dibutylamino)phenyl]-triphenylphosphanium
CID 102170052

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-heptan-3-ylpyridin-1-ium-4-amine chloride?
The IUPAC name of N,N-dibutyl-1-heptan-3-ylpyridin-1-ium-4-amine chloride (CID 23165283) is N,N-dibutyl-1-heptan-3-ylpyridin-1-ium-4-amine chloride.
What is the SMILES notation for N,N-dibutyl-1-heptan-3-ylpyridin-1-ium-4-amine chloride?
The canonical SMILES for N,N-dibutyl-1-heptan-3-ylpyridin-1-ium-4-amine chloride is CCCCC(CC)[n+]1ccc(N(CCCC)CCCC)cc1.[Cl-].
What is the InChIKey of N,N-dibutyl-1-heptan-3-ylpyridin-1-ium-4-amine chloride?
The InChIKey is FSMMBBZQSBRYBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H37N2.ClH/c1-5-9-12-19(8-4)22-17-13-20(14-18-22)21(15-10-6-2)16-11-7-3;/h13-14,17-19H,5-12,15-16H2,1-4H3;1H/q+1;/p-1.
What are the key properties of N,N-dibutyl-1-heptan-3-ylpyridin-1-ium-4-amine chloride?
N,N-dibutyl-1-heptan-3-ylpyridin-1-ium-4-amine chloride has a molecular weight of 340.98 g/mol, XLogP of 2.53, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-heptan-3-ylpyridin-1-ium-4-amine chloride is sourced from PubChem (CID 23165283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).