chloromethane;4-chloro-N-methylaniline;ethane;2-formamido-6,6-bis(3-hydroxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide

C25H41Cl2N4O4S+ — CID 144599979

About chloromethane;4-chloro-N-methylaniline;ethane;2-formamido-6,6-bis(3-hydroxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide

chloromethane;4-chloro-N-methylaniline;ethane;2-formamido-6,6-bis(3-hydroxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide (PubChem CID 144599979) has the molecular formula C25H41Cl2N4O4S+ and a molecular weight of 564.60 g/mol. Its IUPAC name is chloromethane;4-chloro-N-methylaniline;ethane;2-formamido-6,6-bis(3-hydroxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide.

Molecular Properties

• Compound Name: chloromethane;4-chloro-N-methylaniline;ethane;2-formamido-6,6-bis(3-hydroxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide
• PubChem CID: 144599979
• Molecular Formula: C25H41Cl2N4O4S+
• Molecular Weight: 564.60 g/mol
• Exact Mass: 563.22
• IUPAC Name: chloromethane;4-chloro-N-methylaniline;ethane;2-formamido-6,6-bis(3-hydroxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide
• SMILES: CC.CCl.CNc1ccc(Cl)cc1.NC(=O)c1c(NC=O)sc2c1CC[N+](CCCO)(CCCO)C2
• InChI: InChI=1S/C15H23N3O4S.C7H8ClN.C2H6.CH3Cl/c16-14(22)13-11-3-6-18(4-1-7-19,5-2-8-20)9-12(11)23-15(13)17-10-21;1-9-7-4-2-6(8)3-5-7;2*1-2/h10,19-20H,1-9H2,(H2-,16,17,21,22);2-5,9H,1H3;1-2H3;1H3/p+1
• InChIKey: NYWNWIGAKPPPMD-UHFFFAOYSA-O
• XLogP: 4.32
• TPSA: 124.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of chloromethane;4-chloro-N-methylaniline;ethane;2-formamido-6,6-bis(3-hydroxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide?

The IUPAC name of chloromethane;4-chloro-N-methylaniline;ethane;2-formamido-6,6-bis(3-hydroxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide (CID 144599979) is chloromethane;4-chloro-N-methylaniline;ethane;2-formamido-6,6-bis(3-hydroxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide.

What is the SMILES notation for chloromethane;4-chloro-N-methylaniline;ethane;2-formamido-6,6-bis(3-hydroxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide?

The canonical SMILES for chloromethane;4-chloro-N-methylaniline;ethane;2-formamido-6,6-bis(3-hydroxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide is CC.CCl.CNc1ccc(Cl)cc1.NC(=O)c1c(NC=O)sc2c1CC[N+](CCCO)(CCCO)C2.

What is the InChIKey of chloromethane;4-chloro-N-methylaniline;ethane;2-formamido-6,6-bis(3-hydroxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide?

The InChIKey is NYWNWIGAKPPPMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H23N3O4S.C7H8ClN.C2H6.CH3Cl/c16-14(22)13-11-3-6-18(4-1-7-19,5-2-8-20)9-12(11)23-15(13)17-10-21;1-9-7-4-2-6(8)3-5-7;2*1-2/h10,19-20H,1-9H2,(H2-,16,17,21,22);2-5,9H,1H3;1-2H3;1H3/p+1.

What are the key properties of chloromethane;4-chloro-N-methylaniline;ethane;2-formamido-6,6-bis(3-hydroxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide?

chloromethane;4-chloro-N-methylaniline;ethane;2-formamido-6,6-bis(3-hydroxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide has a molecular weight of 564.60 g/mol, XLogP of 4.32, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethane;4-chloro-N-methylaniline;ethane;2-formamido-6,6-bis(3-hydroxypropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide is sourced from PubChem (CID 144599979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).