[azaniumyl-(8-chloro-2-methyl-3-prop-2-enylquinolin-4-yl)sulfanylmethyl]azanium

C14H18ClN3S+2 — CID 4755461

IUPAC[azaniumyl-(8-chloro-2-methyl-3-prop-2-enylquinolin-4-yl)sulfanylmethyl]azanium
SMILESC=CCc1c(C)nc2c(Cl)cccc2c1SC([NH3+])[NH3+]
InChIInChI=1S/C14H16ClN3S/c1-3-5-9-8(2)18-12-10(6-4-7-11(12)15)13(9)19-14(16)17/h3-4,6-7,14H,1,5,16-17H2,2H3/p+2
InChIKeyCDUIUNDPVYDEIE-UHFFFAOYSA-P
MW295.84 g/mol
LogP1.78
Rot. Bonds4

About [azaniumyl-(8-chloro-2-methyl-3-prop-2-enylquinolin-4-yl)sulfanylmethyl]azanium

[azaniumyl-(8-chloro-2-methyl-3-prop-2-enylquinolin-4-yl)sulfanylmethyl]azanium (PubChem CID 4755461) has the molecular formula C14H18ClN3S+2 and a molecular weight of 295.84 g/mol. Its IUPAC name is [azaniumyl-(8-chloro-2-methyl-3-prop-2-enylquinolin-4-yl)sulfanylmethyl]azanium.

Molecular Properties

Compound Name[azaniumyl-(8-chloro-2-methyl-3-prop-2-enylquinolin-4-yl)sulfanylmethyl]azanium
PubChem CID4755461
Molecular FormulaC14H18ClN3S+2
Molecular Weight295.84 g/mol
Exact Mass295.09
IUPAC Name[azaniumyl-(8-chloro-2-methyl-3-prop-2-enylquinolin-4-yl)sulfanylmethyl]azanium
SMILESC=CCc1c(C)nc2c(Cl)cccc2c1SC([NH3+])[NH3+]
InChIInChI=1S/C14H16ClN3S/c1-3-5-9-8(2)18-12-10(6-4-7-11(12)15)13(9)19-14(16)17/h3-4,6-7,14H,1,5,16-17H2,2H3/p+2
InChIKeyCDUIUNDPVYDEIE-UHFFFAOYSA-P
XLogP1.78
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.84
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [azaniumyl-(8-chloro-2-methyl-3-prop-2-enylquinolin-4-yl)sulfanylmethyl]azanium?
The IUPAC name of [azaniumyl-(8-chloro-2-methyl-3-prop-2-enylquinolin-4-yl)sulfanylmethyl]azanium (CID 4755461) is [azaniumyl-(8-chloro-2-methyl-3-prop-2-enylquinolin-4-yl)sulfanylmethyl]azanium.
What is the SMILES notation for [azaniumyl-(8-chloro-2-methyl-3-prop-2-enylquinolin-4-yl)sulfanylmethyl]azanium?
The canonical SMILES for [azaniumyl-(8-chloro-2-methyl-3-prop-2-enylquinolin-4-yl)sulfanylmethyl]azanium is C=CCc1c(C)nc2c(Cl)cccc2c1SC([NH3+])[NH3+].
What is the InChIKey of [azaniumyl-(8-chloro-2-methyl-3-prop-2-enylquinolin-4-yl)sulfanylmethyl]azanium?
The InChIKey is CDUIUNDPVYDEIE-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H16ClN3S/c1-3-5-9-8(2)18-12-10(6-4-7-11(12)15)13(9)19-14(16)17/h3-4,6-7,14H,1,5,16-17H2,2H3/p+2.
What are the key properties of [azaniumyl-(8-chloro-2-methyl-3-prop-2-enylquinolin-4-yl)sulfanylmethyl]azanium?
[azaniumyl-(8-chloro-2-methyl-3-prop-2-enylquinolin-4-yl)sulfanylmethyl]azanium has a molecular weight of 295.84 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [azaniumyl-(8-chloro-2-methyl-3-prop-2-enylquinolin-4-yl)sulfanylmethyl]azanium is sourced from PubChem (CID 4755461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).