3-[3-[[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-[3-[3-[6,8-bis(sulfanyl)octanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;3-[3-[[4-(3-aminopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;ethanamine;methanamine;propane

C80H169N15O15S6 — CID 160590849

About 3-[3-[[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-[3-[3-[6,8-bis(sulfanyl)octanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;3-[3-[[4-(3-aminopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;ethanamine;methanamine;propane

3-[3-[[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-[3-[3-[6,8-bis(sulfanyl)octanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;3-[3-[[4-(3-aminopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;ethanamine;methanamine;propane (PubChem CID 160590849) has the molecular formula C80H169N15O15S6 and a molecular weight of 1773.72 g/mol. Its IUPAC name is 3-[3-[[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-[3-[3-[6,8-bis(sulfanyl)octanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;3-[3-[[4-(3-aminopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;ethanamine;methanamine;propane.

Molecular Properties

• Compound Name: 3-[3-[[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-[3-[3-[6,8-bis(sulfanyl)octanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;3-[3-[[4-(3-aminopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;ethanamine;methanamine;propane
• PubChem CID: 160590849
• Molecular Formula: C80H169N15O15S6
• Molecular Weight: 1773.72 g/mol
• Exact Mass: 1772.12
• IUPAC Name: 3-[3-[[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-[3-[3-[6,8-bis(sulfanyl)octanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;3-[3-[[4-(3-aminopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;ethanamine;methanamine;propane
• SMILES: CCC.CCC(C)(CC(C)(CC(C)(C)C(=O)NCCCNC(=O)CCCCC(S)CCS)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C(=O)NCCOCCN.CCC(C)(CC(C)(CC(C)(C)C(=O)NCCCNC(=O)CCCCC1CCSS1)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C(=O)NCCCN.CCN.CN.CN
• InChI: InChI=1S/C37H74N6O8S3.C36H70N6O7S3.C3H8.C2H7N.2CH5N/c1-8-36(4,33(46)42-21-25-51-24-17-38)29-37(5,34(47)41-20-12-22-43(6,7)23-13-27-54(48,49)50)28-35(2,3)32(45)40-19-11-18-39-31(44)15-10-9-14-30(53)16-26-52;1-8-35(4,32(45)40-19-11-18-37)28-36(5,33(46)41-22-13-23-42(6,7)24-14-26-52(47,48)49)27-34(2,3)31(44)39-21-12-20-38-30(43)16-10-9-15-29-17-25-50-51-29;1-3-2;1-2-3;2*1-2/h30H,8-29,38H2,1-7H3,(H6-,39,40,41,42,44,45,46,47,48,49,50,52,53);29H,8-28,37H2,1-7H3,(H4-,38,39,40,41,43,44,45,46,47,48,49);3H2,1-2H3;2-3H2,1H3;2*2H2,1H3
• InChIKey: RCZKPELOLUDPIR-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 486.53 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 24
• Rotatable Bonds: 60
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1773.72
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-[3-[3-[6,8-bis(sulfanyl)octanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;3-[3-[[4-(3-aminopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;ethanamine;methanamine;propane?

The IUPAC name of 3-[3-[[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-[3-[3-[6,8-bis(sulfanyl)octanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;3-[3-[[4-(3-aminopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;ethanamine;methanamine;propane (CID 160590849) is 3-[3-[[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-[3-[3-[6,8-bis(sulfanyl)octanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;3-[3-[[4-(3-aminopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;ethanamine;methanamine;propane.

What is the SMILES notation for 3-[3-[[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-[3-[3-[6,8-bis(sulfanyl)octanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;3-[3-[[4-(3-aminopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;ethanamine;methanamine;propane?

The canonical SMILES for 3-[3-[[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-[3-[3-[6,8-bis(sulfanyl)octanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;3-[3-[[4-(3-aminopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;ethanamine;methanamine;propane is CCC.CCC(C)(CC(C)(CC(C)(C)C(=O)NCCCNC(=O)CCCCC(S)CCS)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C(=O)NCCOCCN.CCC(C)(CC(C)(CC(C)(C)C(=O)NCCCNC(=O)CCCCC1CCSS1)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C(=O)NCCCN.CCN.CN.CN.

What is the InChIKey of 3-[3-[[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-[3-[3-[6,8-bis(sulfanyl)octanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;3-[3-[[4-(3-aminopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;ethanamine;methanamine;propane?

The InChIKey is RCZKPELOLUDPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74N6O8S3.C36H70N6O7S3.C3H8.C2H7N.2CH5N/c1-8-36(4,33(46)42-21-25-51-24-17-38)29-37(5,34(47)41-20-12-22-43(6,7)23-13-27-54(48,49)50)28-35(2,3)32(45)40-19-11-18-39-31(44)15-10-9-14-30(53)16-26-52;1-8-35(4,32(45)40-19-11-18-37)28-36(5,33(46)41-22-13-23-42(6,7)24-14-26-52(47,48)49)27-34(2,3)31(44)39-21-12-20-38-30(43)16-10-9-15-29-17-25-50-51-29;1-3-2;1-2-3;2*1-2/h30H,8-29,38H2,1-7H3,(H6-,39,40,41,42,44,45,46,47,48,49,50,52,53);29H,8-28,37H2,1-7H3,(H4-,38,39,40,41,43,44,45,46,47,48,49);3H2,1-2H3;2-3H2,1H3;2*2H2,1H3.

What are the key properties of 3-[3-[[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-[3-[3-[6,8-bis(sulfanyl)octanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;3-[3-[[4-(3-aminopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;ethanamine;methanamine;propane?

3-[3-[[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-[3-[3-[6,8-bis(sulfanyl)octanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;3-[3-[[4-(3-aminopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;ethanamine;methanamine;propane has a molecular weight of 1773.72 g/mol, XLogP of 6.69, 60 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-[3-[3-[6,8-bis(sulfanyl)octanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;3-[3-[[4-(3-aminopropylcarbamoyl)-2-[3-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate;ethanamine;methanamine;propane is sourced from PubChem (CID 160590849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).