bis[2-[4-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3-ium-4-yl]pentoxy]butylamino]-2-oxoethyl]-[2-[2-[2-[(3-trimethylstannylbenzoyl)amino]ethoxy]ethoxy]ethyl]azanium triformate

C51H90N10O13S2Sn — CID 156688694

About bis[2-[4-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3-ium-4-yl]pentoxy]butylamino]-2-oxoethyl]-[2-[2-[2-[(3-trimethylstannylbenzoyl)amino]ethoxy]ethoxy]ethyl]azanium triformate

bis[2-[4-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3-ium-4-yl]pentoxy]butylamino]-2-oxoethyl]-[2-[2-[2-[(3-trimethylstannylbenzoyl)amino]ethoxy]ethoxy]ethyl]azanium triformate (PubChem CID 156688694) has the molecular formula C51H90N10O13S2Sn and a molecular weight of 1234.18 g/mol. Its IUPAC name is bis[2-[4-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3-ium-4-yl]pentoxy]butylamino]-2-oxoethyl]-[2-[2-[2-[(3-trimethylstannylbenzoyl)amino]ethoxy]ethoxy]ethyl]azanium triformate.

Molecular Properties

• Compound Name: bis[2-[4-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3-ium-4-yl]pentoxy]butylamino]-2-oxoethyl]-[2-[2-[2-[(3-trimethylstannylbenzoyl)amino]ethoxy]ethoxy]ethyl]azanium triformate
• PubChem CID: 156688694
• Molecular Formula: C51H90N10O13S2Sn
• Molecular Weight: 1234.18 g/mol
• Exact Mass: 1234.52
• IUPAC Name: bis[2-[4-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3-ium-4-yl]pentoxy]butylamino]-2-oxoethyl]-[2-[2-[2-[(3-trimethylstannylbenzoyl)amino]ethoxy]ethoxy]ethyl]azanium triformate
• SMILES: C[Sn](C)(C)c1cccc(C(=O)NCCOCCOCC[NH+](CC(=O)NCCCCOCCCCC[C@@H]2SC[C@@H]3NC(N)=[NH+][C@@H]32)CC(=O)NCCCCOCCCCC[C@@H]2SC[C@@H]3NC(N)=[NH+][C@@H]32)c1.O=C[O-].O=C[O-].O=C[O-]
• InChI: InChI=1S/C45H75N10O7S2.3CH2O2.3CH3.Sn/c46-44-51-35-32-63-37(41(35)53-44)16-6-2-10-22-59-24-12-8-18-48-39(56)30-55(21-27-62-29-28-61-26-20-50-43(58)34-14-4-1-5-15-34)31-40(57)49-19-9-13-25-60-23-11-3-7-17-38-42-36(33-64-38)52-45(47)54-42;3*2-1-3;;;;/h1,4,14-15,35-38,41-42H,2-3,6-13,16-33H2,(H,48,56)(H,49,57)(H,50,58)(H3,46,51,53)(H3,47,52,54);3*1H,(H,2,3);3*1H3;/t35-,36-,37-,38-,41-,42-;;;;;;;/m0......./s1
• InChIKey: BJXRFYVHBFVOIO-XLUDKWBHSA-N
• XLogP: -7.37
• TPSA: 353.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 37
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1234.18
LogP ≤ 5	-7.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[2-[4-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3-ium-4-yl]pentoxy]butylamino]-2-oxoethyl]-[2-[2-[2-[(3-trimethylstannylbenzoyl)amino]ethoxy]ethoxy]ethyl]azanium triformate?

The IUPAC name of bis[2-[4-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3-ium-4-yl]pentoxy]butylamino]-2-oxoethyl]-[2-[2-[2-[(3-trimethylstannylbenzoyl)amino]ethoxy]ethoxy]ethyl]azanium triformate (CID 156688694) is bis[2-[4-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3-ium-4-yl]pentoxy]butylamino]-2-oxoethyl]-[2-[2-[2-[(3-trimethylstannylbenzoyl)amino]ethoxy]ethoxy]ethyl]azanium triformate.

What is the SMILES notation for bis[2-[4-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3-ium-4-yl]pentoxy]butylamino]-2-oxoethyl]-[2-[2-[2-[(3-trimethylstannylbenzoyl)amino]ethoxy]ethoxy]ethyl]azanium triformate?

The canonical SMILES for bis[2-[4-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3-ium-4-yl]pentoxy]butylamino]-2-oxoethyl]-[2-[2-[2-[(3-trimethylstannylbenzoyl)amino]ethoxy]ethoxy]ethyl]azanium triformate is C[Sn](C)(C)c1cccc(C(=O)NCCOCCOCC[NH+](CC(=O)NCCCCOCCCCC[C@@H]2SC[C@@H]3NC(N)=[NH+][C@@H]32)CC(=O)NCCCCOCCCCC[C@@H]2SC[C@@H]3NC(N)=[NH+][C@@H]32)c1.O=C[O-].O=C[O-].O=C[O-].

What is the InChIKey of bis[2-[4-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3-ium-4-yl]pentoxy]butylamino]-2-oxoethyl]-[2-[2-[2-[(3-trimethylstannylbenzoyl)amino]ethoxy]ethoxy]ethyl]azanium triformate?

The InChIKey is BJXRFYVHBFVOIO-XLUDKWBHSA-N. The full InChI is InChI=1S/C45H75N10O7S2.3CH2O2.3CH3.Sn/c46-44-51-35-32-63-37(41(35)53-44)16-6-2-10-22-59-24-12-8-18-48-39(56)30-55(21-27-62-29-28-61-26-20-50-43(58)34-14-4-1-5-15-34)31-40(57)49-19-9-13-25-60-23-11-3-7-17-38-42-36(33-64-38)52-45(47)54-42;3*2-1-3;;;;/h1,4,14-15,35-38,41-42H,2-3,6-13,16-33H2,(H,48,56)(H,49,57)(H,50,58)(H3,46,51,53)(H3,47,52,54);3*1H,(H,2,3);3*1H3;/t35-,36-,37-,38-,41-,42-;;;;;;;/m0......./s1.

What are the key properties of bis[2-[4-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3-ium-4-yl]pentoxy]butylamino]-2-oxoethyl]-[2-[2-[2-[(3-trimethylstannylbenzoyl)amino]ethoxy]ethoxy]ethyl]azanium triformate?

bis[2-[4-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3-ium-4-yl]pentoxy]butylamino]-2-oxoethyl]-[2-[2-[2-[(3-trimethylstannylbenzoyl)amino]ethoxy]ethoxy]ethyl]azanium triformate has a molecular weight of 1234.18 g/mol, XLogP of -7.37, 37 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-[4-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3-ium-4-yl]pentoxy]butylamino]-2-oxoethyl]-[2-[2-[2-[(3-trimethylstannylbenzoyl)amino]ethoxy]ethoxy]ethyl]azanium triformate is sourced from PubChem (CID 156688694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).