N,N-dimethyl-N'-[4-[(Z)-(3-methyl-6-piperidin-1-ylsulfonyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N'-propylethane-1,2-diamine

C36H50N5O2S2+ — CID 140511038

IUPACN,N-dimethyl-N'-[4-[(Z)-(3-methyl-6-piperidin-1-ylsulfonyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N'-propylethane-1,2-diamine
SMILESCCCN(CCN(C)C)c1cc(/C=C2\SC3CC(S(=O)(=O)N4CCCCC4)CCC3N2C)c2ccccc2[n+]1-c1ccccc1
InChIInChI=1S/C36H50N5O2S2/c1-5-20-39(24-23-37(2)3)35-25-28(31-16-10-11-17-32(31)41(35)29-14-8-6-9-15-29)26-36-38(4)33-19-18-30(27-34(33)44-36)45(42,43)40-21-12-7-13-22-40/h6,8-11,14-17,25-26,30,33-34H,5,7,12-13,18-24,27H2,1-4H3/q+1
InChIKeyFKSVKHQQMQGUHB-UHFFFAOYSA-N
MW648.96 g/mol
LogP5.98
Rot. Bonds10

About N,N-dimethyl-N'-[4-[(Z)-(3-methyl-6-piperidin-1-ylsulfonyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N'-propylethane-1,2-diamine

N,N-dimethyl-N'-[4-[(Z)-(3-methyl-6-piperidin-1-ylsulfonyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N'-propylethane-1,2-diamine (PubChem CID 140511038) has the molecular formula C36H50N5O2S2+ and a molecular weight of 648.96 g/mol. Its IUPAC name is N,N-dimethyl-N'-[4-[(Z)-(3-methyl-6-piperidin-1-ylsulfonyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N'-propylethane-1,2-diamine.

Molecular Properties

Compound NameN,N-dimethyl-N'-[4-[(Z)-(3-methyl-6-piperidin-1-ylsulfonyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N'-propylethane-1,2-diamine
PubChem CID140511038
Molecular FormulaC36H50N5O2S2+
Molecular Weight648.96 g/mol
Exact Mass648.34
IUPAC NameN,N-dimethyl-N'-[4-[(Z)-(3-methyl-6-piperidin-1-ylsulfonyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N'-propylethane-1,2-diamine
SMILESCCCN(CCN(C)C)c1cc(/C=C2\SC3CC(S(=O)(=O)N4CCCCC4)CCC3N2C)c2ccccc2[n+]1-c1ccccc1
InChIInChI=1S/C36H50N5O2S2/c1-5-20-39(24-23-37(2)3)35-25-28(31-16-10-11-17-32(31)41(35)29-14-8-6-9-15-29)26-36-38(4)33-19-18-30(27-34(33)44-36)45(42,43)40-21-12-7-13-22-40/h6,8-11,14-17,25-26,30,33-34H,5,7,12-13,18-24,27H2,1-4H3/q+1
InChIKeyFKSVKHQQMQGUHB-UHFFFAOYSA-N
XLogP5.98
TPSA50.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.96
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N,N-dimethyl-N'-[4-[(Z)-(3-methyl-6-piperidin-1-ylsulfonyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N'-propylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-[4-[(Z)-(3-methyl-6-piperidin-1-ylsulfonyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N'-propylethane-1,2-diamine?
The IUPAC name of N,N-dimethyl-N'-[4-[(Z)-(3-methyl-6-piperidin-1-ylsulfonyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N'-propylethane-1,2-diamine (CID 140511038) is N,N-dimethyl-N'-[4-[(Z)-(3-methyl-6-piperidin-1-ylsulfonyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N'-propylethane-1,2-diamine.
What is the SMILES notation for N,N-dimethyl-N'-[4-[(Z)-(3-methyl-6-piperidin-1-ylsulfonyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N'-propylethane-1,2-diamine?
The canonical SMILES for N,N-dimethyl-N'-[4-[(Z)-(3-methyl-6-piperidin-1-ylsulfonyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N'-propylethane-1,2-diamine is CCCN(CCN(C)C)c1cc(/C=C2\SC3CC(S(=O)(=O)N4CCCCC4)CCC3N2C)c2ccccc2[n+]1-c1ccccc1.
What is the InChIKey of N,N-dimethyl-N'-[4-[(Z)-(3-methyl-6-piperidin-1-ylsulfonyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N'-propylethane-1,2-diamine?
The InChIKey is FKSVKHQQMQGUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N5O2S2/c1-5-20-39(24-23-37(2)3)35-25-28(31-16-10-11-17-32(31)41(35)29-14-8-6-9-15-29)26-36-38(4)33-19-18-30(27-34(33)44-36)45(42,43)40-21-12-7-13-22-40/h6,8-11,14-17,25-26,30,33-34H,5,7,12-13,18-24,27H2,1-4H3/q+1.
What are the key properties of N,N-dimethyl-N'-[4-[(Z)-(3-methyl-6-piperidin-1-ylsulfonyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N'-propylethane-1,2-diamine?
N,N-dimethyl-N'-[4-[(Z)-(3-methyl-6-piperidin-1-ylsulfonyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N'-propylethane-1,2-diamine has a molecular weight of 648.96 g/mol, XLogP of 5.98, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[4-[(Z)-(3-methyl-6-piperidin-1-ylsulfonyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N'-propylethane-1,2-diamine is sourced from PubChem (CID 140511038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).