benzyl(tributyl)azanium;naphthalene-1-thiol

C29H42NS+ — CID 173340205

IUPACbenzyl(tributyl)azanium;naphthalene-1-thiol
SMILESCCCC[N+](CCCC)(CCCC)Cc1ccccc1.Sc1cccc2ccccc12
InChIInChI=1S/C19H34N.C10H8S/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;11-10-7-3-5-8-4-1-2-6-9(8)10/h10-14H,4-9,15-18H2,1-3H3;1-7,11H/q+1;
InChIKeyHDEZQZUUVNKAOW-UHFFFAOYSA-N
MW436.73 g/mol
LogP8.53
Rot. Bonds11

About benzyl(tributyl)azanium;naphthalene-1-thiol

benzyl(tributyl)azanium;naphthalene-1-thiol (PubChem CID 173340205) has the molecular formula C29H42NS+ and a molecular weight of 436.73 g/mol. Its IUPAC name is benzyl(tributyl)azanium;naphthalene-1-thiol.

Molecular Properties

Compound Namebenzyl(tributyl)azanium;naphthalene-1-thiol
PubChem CID173340205
Molecular FormulaC29H42NS+
Molecular Weight436.73 g/mol
Exact Mass436.30
IUPAC Namebenzyl(tributyl)azanium;naphthalene-1-thiol
SMILESCCCC[N+](CCCC)(CCCC)Cc1ccccc1.Sc1cccc2ccccc12
InChIInChI=1S/C19H34N.C10H8S/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;11-10-7-3-5-8-4-1-2-6-9(8)10/h10-14H,4-9,15-18H2,1-3H3;1-7,11H/q+1;
InChIKeyHDEZQZUUVNKAOW-UHFFFAOYSA-N
XLogP8.53
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.73
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzyl(tributyl)azanium;chloride;hydrate
CID 141006059
benzyl(tributyl)azanium;bromide;hydrate
CID 156632314
benzyl-butyl-didodecylazanium
CID 156729719
benzyl-tri(tetradecyl)azanium
CID 90292155
benzyl(triheptyl)azanium bromide
CID 88807131
benzyl-(4-bromobutyl)-dibutylazanium
CID 168867163
benzyl-heptadecyl-dipropylazanium
CID 160895154
dibenzyl(dioctyl)azanium
CID 87777407
tribenzyl(heptadecyl)azanium
CID 87810637
benzyl(tributyl)azanium;ethanesulfonate
CID 87092693
benzyl-dioctyl-propylazanium chloride
CID 88724211
dodecane-1-thiol;naphthalene-1-thiol
CID 141238659

Frequently Asked Questions

What is the IUPAC name of benzyl(tributyl)azanium;naphthalene-1-thiol?
The IUPAC name of benzyl(tributyl)azanium;naphthalene-1-thiol (CID 173340205) is benzyl(tributyl)azanium;naphthalene-1-thiol.
What is the SMILES notation for benzyl(tributyl)azanium;naphthalene-1-thiol?
The canonical SMILES for benzyl(tributyl)azanium;naphthalene-1-thiol is CCCC[N+](CCCC)(CCCC)Cc1ccccc1.Sc1cccc2ccccc12.
What is the InChIKey of benzyl(tributyl)azanium;naphthalene-1-thiol?
The InChIKey is HDEZQZUUVNKAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N.C10H8S/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;11-10-7-3-5-8-4-1-2-6-9(8)10/h10-14H,4-9,15-18H2,1-3H3;1-7,11H/q+1;.
What are the key properties of benzyl(tributyl)azanium;naphthalene-1-thiol?
benzyl(tributyl)azanium;naphthalene-1-thiol has a molecular weight of 436.73 g/mol, XLogP of 8.53, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(tributyl)azanium;naphthalene-1-thiol is sourced from PubChem (CID 173340205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).