N'-[1-[3-(methylamino)propyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride

C18H26Cl2N4S — CID 57341332

IUPACN'-[1-[3-(methylamino)propyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride
SMILESCNCCCN1CCCc2cc(/N=C(\N)c3cccs3)ccc21.Cl.Cl
InChIInChI=1S/C18H24N4S.2ClH/c1-20-9-4-11-22-10-2-5-14-13-15(7-8-16(14)22)21-18(19)17-6-3-12-23-17;;/h3,6-8,12-13,20H,2,4-5,9-11H2,1H3,(H2,19,21);2*1H
InChIKeyJXLSISFXQPNFIJ-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.99
Rot. Bonds6

About N'-[1-[3-(methylamino)propyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride

N'-[1-[3-(methylamino)propyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride (PubChem CID 57341332) has the molecular formula C18H26Cl2N4S and a molecular weight of 401.41 g/mol. Its IUPAC name is N'-[1-[3-(methylamino)propyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[1-[3-(methylamino)propyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride
PubChem CID57341332
Molecular FormulaC18H26Cl2N4S
Molecular Weight401.41 g/mol
Exact Mass400.13
IUPAC NameN'-[1-[3-(methylamino)propyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride
SMILESCNCCCN1CCCc2cc(/N=C(\N)c3cccs3)ccc21.Cl.Cl
InChIInChI=1S/C18H24N4S.2ClH/c1-20-9-4-11-22-10-2-5-14-13-15(7-8-16(14)22)21-18(19)17-6-3-12-23-17;;/h3,6-8,12-13,20H,2,4-5,9-11H2,1H3,(H2,19,21);2*1H
InChIKeyJXLSISFXQPNFIJ-UHFFFAOYSA-N
XLogP3.99
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[1-[3-(methylamino)propyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride?
The IUPAC name of N'-[1-[3-(methylamino)propyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride (CID 57341332) is N'-[1-[3-(methylamino)propyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride.
What is the SMILES notation for N'-[1-[3-(methylamino)propyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride?
The canonical SMILES for N'-[1-[3-(methylamino)propyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride is CNCCCN1CCCc2cc(/N=C(\N)c3cccs3)ccc21.Cl.Cl.
What is the InChIKey of N'-[1-[3-(methylamino)propyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride?
The InChIKey is JXLSISFXQPNFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4S.2ClH/c1-20-9-4-11-22-10-2-5-14-13-15(7-8-16(14)22)21-18(19)17-6-3-12-23-17;;/h3,6-8,12-13,20H,2,4-5,9-11H2,1H3,(H2,19,21);2*1H.
What are the key properties of N'-[1-[3-(methylamino)propyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride?
N'-[1-[3-(methylamino)propyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride has a molecular weight of 401.41 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[3-(methylamino)propyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 57341332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).