(2S)-N-[(E)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]pyrrolidin-1-ium-2-carboxamide chloride

C16H18Cl2N4O — CID 44660832

IUPAC(2S)-N-[(E)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]pyrrolidin-1-ium-2-carboxamide chloride
SMILESCc1ccc2cc(/C=N/NC(=O)[C@@H]3CCC[NH2+]3)c(Cl)nc2c1.[Cl-]
InChIInChI=1S/C16H17ClN4O.ClH/c1-10-4-5-11-8-12(15(17)20-14(11)7-10)9-19-21-16(22)13-3-2-6-18-13;/h4-5,7-9,13,18H,2-3,6H2,1H3,(H,21,22);1H/b19-9+;/t13-;/m0./s1
InChIKeySOPYLZYPMGXXGA-CNUKQECISA-N
MW353.25 g/mol
LogP-1.62
Rot. Bonds3

About (2S)-N-[(E)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]pyrrolidin-1-ium-2-carboxamide chloride

(2S)-N-[(E)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]pyrrolidin-1-ium-2-carboxamide chloride (PubChem CID 44660832) has the molecular formula C16H18Cl2N4O and a molecular weight of 353.25 g/mol. Its IUPAC name is (2S)-N-[(E)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]pyrrolidin-1-ium-2-carboxamide chloride.

Molecular Properties

Compound Name(2S)-N-[(E)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]pyrrolidin-1-ium-2-carboxamide chloride
PubChem CID44660832
Molecular FormulaC16H18Cl2N4O
Molecular Weight353.25 g/mol
Exact Mass352.09
IUPAC Name(2S)-N-[(E)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]pyrrolidin-1-ium-2-carboxamide chloride
SMILESCc1ccc2cc(/C=N/NC(=O)[C@@H]3CCC[NH2+]3)c(Cl)nc2c1.[Cl-]
InChIInChI=1S/C16H17ClN4O.ClH/c1-10-4-5-11-8-12(15(17)20-14(11)7-10)9-19-21-16(22)13-3-2-6-18-13;/h4-5,7-9,13,18H,2-3,6H2,1H3,(H,21,22);1H/b19-9+;/t13-;/m0./s1
InChIKeySOPYLZYPMGXXGA-CNUKQECISA-N
XLogP-1.62
TPSA70.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 5-1.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[(2E)-2-[(2-chloro-7-methylquinolin-3-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]azanium chloride
CID 44664586
(NZ)-N-[(2-chloro-7-methylquinolin-3-yl)methylidene]hydroxylamine
CID 51857757
N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8867893
N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-fluorobenzamide
CID 9236611
N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3,4,5-trimethoxybenzamide
CID 3624333
N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3-nitrobenzamide
CID 1048793
N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
CID 126123951
N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912949
N-[(Z)-(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]cyclopropanecarboxamide
CID 9234987
1-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9176176
N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4146169
N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 5390979

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]pyrrolidin-1-ium-2-carboxamide chloride?
The IUPAC name of (2S)-N-[(E)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]pyrrolidin-1-ium-2-carboxamide chloride (CID 44660832) is (2S)-N-[(E)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]pyrrolidin-1-ium-2-carboxamide chloride.
What is the SMILES notation for (2S)-N-[(E)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]pyrrolidin-1-ium-2-carboxamide chloride?
The canonical SMILES for (2S)-N-[(E)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]pyrrolidin-1-ium-2-carboxamide chloride is Cc1ccc2cc(/C=N/NC(=O)[C@@H]3CCC[NH2+]3)c(Cl)nc2c1.[Cl-].
What is the InChIKey of (2S)-N-[(E)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]pyrrolidin-1-ium-2-carboxamide chloride?
The InChIKey is SOPYLZYPMGXXGA-CNUKQECISA-N. The full InChI is InChI=1S/C16H17ClN4O.ClH/c1-10-4-5-11-8-12(15(17)20-14(11)7-10)9-19-21-16(22)13-3-2-6-18-13;/h4-5,7-9,13,18H,2-3,6H2,1H3,(H,21,22);1H/b19-9+;/t13-;/m0./s1.
What are the key properties of (2S)-N-[(E)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]pyrrolidin-1-ium-2-carboxamide chloride?
(2S)-N-[(E)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]pyrrolidin-1-ium-2-carboxamide chloride has a molecular weight of 353.25 g/mol, XLogP of -1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(E)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]pyrrolidin-1-ium-2-carboxamide chloride is sourced from PubChem (CID 44660832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).