[naphthalen-2-ylmethylsulfanyl(quinolin-2-yl)methylidene]azanium bromide

C21H17BrN2S — CID 10501636

IUPAC[naphthalen-2-ylmethylsulfanyl(quinolin-2-yl)methylidene]azanium bromide
SMILES[Br-].[NH2+]=C(SCc1ccc2ccccc2c1)c1ccc2ccccc2n1
InChIInChI=1S/C21H16N2S.BrH/c22-21(20-12-11-17-6-3-4-8-19(17)23-20)24-14-15-9-10-16-5-1-2-7-18(16)13-15;/h1-13,22H,14H2;1H
InChIKeyUTDNQOYGDNWQGG-UHFFFAOYSA-N
MW409.35 g/mol
LogP0.83
Rot. Bonds3

About [naphthalen-2-ylmethylsulfanyl(quinolin-2-yl)methylidene]azanium bromide

[naphthalen-2-ylmethylsulfanyl(quinolin-2-yl)methylidene]azanium bromide (PubChem CID 10501636) has the molecular formula C21H17BrN2S and a molecular weight of 409.35 g/mol. Its IUPAC name is [naphthalen-2-ylmethylsulfanyl(quinolin-2-yl)methylidene]azanium bromide.

Molecular Properties

Compound Name[naphthalen-2-ylmethylsulfanyl(quinolin-2-yl)methylidene]azanium bromide
PubChem CID10501636
Molecular FormulaC21H17BrN2S
Molecular Weight409.35 g/mol
Exact Mass408.03
IUPAC Name[naphthalen-2-ylmethylsulfanyl(quinolin-2-yl)methylidene]azanium bromide
SMILES[Br-].[NH2+]=C(SCc1ccc2ccccc2c1)c1ccc2ccccc2n1
InChIInChI=1S/C21H16N2S.BrH/c22-21(20-12-11-17-6-3-4-8-19(17)23-20)24-14-15-9-10-16-5-1-2-7-18(16)13-15;/h1-13,22H,14H2;1H
InChIKeyUTDNQOYGDNWQGG-UHFFFAOYSA-N
XLogP0.83
TPSA38.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[naphthalen-2-ylmethylsulfanyl(thiophen-2-yl)methylidene]azanium bromide
CID 10761259
4-(naphthalen-2-ylmethylsulfanyl)phenol
CID 175432279
2-(3-chloroprop-1-en-2-yl)quinoline
CID 54037499
naphthalen-2-ylmethyl 2-methylsulfanylethanimidothioate
CID 10759699
2-(naphthalen-2-ylmethyl)naphthalene
CID 14123480
N'-(2-naphthalen-2-ylsulfanylacetyl)quinoline-2-carbohydrazide
CID 35064538
N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylquinoline-2-carboxamide
CID 9482645
2-(4-chlorophenyl)-1-quinolin-2-ylethanone
CID 63222375
2-(4-ethylphenyl)-1-quinolin-2-ylethanone
CID 63409967
copper;quinoline-2-carboxylic acid
CID 68537473
europium;quinoline-2-carboxylic acid
CID 87730482
methyl quinoline-2-carbodithioate
CID 71374861

Frequently Asked Questions

What is the IUPAC name of [naphthalen-2-ylmethylsulfanyl(quinolin-2-yl)methylidene]azanium bromide?
The IUPAC name of [naphthalen-2-ylmethylsulfanyl(quinolin-2-yl)methylidene]azanium bromide (CID 10501636) is [naphthalen-2-ylmethylsulfanyl(quinolin-2-yl)methylidene]azanium bromide.
What is the SMILES notation for [naphthalen-2-ylmethylsulfanyl(quinolin-2-yl)methylidene]azanium bromide?
The canonical SMILES for [naphthalen-2-ylmethylsulfanyl(quinolin-2-yl)methylidene]azanium bromide is [Br-].[NH2+]=C(SCc1ccc2ccccc2c1)c1ccc2ccccc2n1.
What is the InChIKey of [naphthalen-2-ylmethylsulfanyl(quinolin-2-yl)methylidene]azanium bromide?
The InChIKey is UTDNQOYGDNWQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2S.BrH/c22-21(20-12-11-17-6-3-4-8-19(17)23-20)24-14-15-9-10-16-5-1-2-7-18(16)13-15;/h1-13,22H,14H2;1H.
What are the key properties of [naphthalen-2-ylmethylsulfanyl(quinolin-2-yl)methylidene]azanium bromide?
[naphthalen-2-ylmethylsulfanyl(quinolin-2-yl)methylidene]azanium bromide has a molecular weight of 409.35 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [naphthalen-2-ylmethylsulfanyl(quinolin-2-yl)methylidene]azanium bromide is sourced from PubChem (CID 10501636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).