benzenesulfonate;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-4-amine

C30H25F3N4O3S — CID 11238559

IUPACbenzenesulfonate;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-4-amine
SMILESCc1c(-c2ccc3cccnc3c2)nc(C2CC2)[nH+]c1Nc1ccc(C(F)(F)F)cc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C24H19F3N4.C6H6O3S/c1-14-21(17-7-4-15-3-2-12-28-20(15)13-17)30-23(16-5-6-16)31-22(14)29-19-10-8-18(9-11-19)24(25,26)27;7-10(8,9)6-4-2-1-3-5-6/h2-4,7-13,16H,5-6H2,1H3,(H,29,30,31);1-5H,(H,7,8,9)
InChIKeyPHWOSMFMQGQGAS-UHFFFAOYSA-N
MW578.62 g/mol
LogP6.65
Rot. Bonds5

About benzenesulfonate;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-4-amine

benzenesulfonate;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-4-amine (PubChem CID 11238559) has the molecular formula C30H25F3N4O3S and a molecular weight of 578.62 g/mol. Its IUPAC name is benzenesulfonate;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-4-amine.

Molecular Properties

Compound Namebenzenesulfonate;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-4-amine
PubChem CID11238559
Molecular FormulaC30H25F3N4O3S
Molecular Weight578.62 g/mol
Exact Mass578.16
IUPAC Namebenzenesulfonate;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-4-amine
SMILESCc1c(-c2ccc3cccnc3c2)nc(C2CC2)[nH+]c1Nc1ccc(C(F)(F)F)cc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C24H19F3N4.C6H6O3S/c1-14-21(17-7-4-15-3-2-12-28-20(15)13-17)30-23(16-5-6-16)31-22(14)29-19-10-8-18(9-11-19)24(25,26)27;7-10(8,9)6-4-2-1-3-5-6/h2-4,7-13,16H,5-6H2,1H3,(H,29,30,31);1-5H,(H,7,8,9)
InChIKeyPHWOSMFMQGQGAS-UHFFFAOYSA-N
XLogP6.65
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.62
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-4-amine?
The IUPAC name of benzenesulfonate;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-4-amine (CID 11238559) is benzenesulfonate;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-4-amine.
What is the SMILES notation for benzenesulfonate;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-4-amine?
The canonical SMILES for benzenesulfonate;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-4-amine is Cc1c(-c2ccc3cccnc3c2)nc(C2CC2)[nH+]c1Nc1ccc(C(F)(F)F)cc1.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of benzenesulfonate;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-4-amine?
The InChIKey is PHWOSMFMQGQGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4.C6H6O3S/c1-14-21(17-7-4-15-3-2-12-28-20(15)13-17)30-23(16-5-6-16)31-22(14)29-19-10-8-18(9-11-19)24(25,26)27;7-10(8,9)6-4-2-1-3-5-6/h2-4,7-13,16H,5-6H2,1H3,(H,29,30,31);1-5H,(H,7,8,9).
What are the key properties of benzenesulfonate;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-4-amine?
benzenesulfonate;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-4-amine has a molecular weight of 578.62 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;2-cyclopropyl-5-methyl-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-4-amine is sourced from PubChem (CID 11238559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).