carbanide;carbanylium;3-[3-[2-hydroxy-3-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]propoxy]propylsulfanyl]propanoate;[2-hydroxy-3-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]propyl]-trimethylazanium

C33H69N3O13S — CID 158015378

About carbanide;carbanylium;3-[3-[2-hydroxy-3-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]propoxy]propylsulfanyl]propanoate;[2-hydroxy-3-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]propyl]-trimethylazanium

carbanide;carbanylium;3-[3-[2-hydroxy-3-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]propoxy]propylsulfanyl]propanoate;[2-hydroxy-3-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]propyl]-trimethylazanium (PubChem CID 158015378) has the molecular formula C33H69N3O13S and a molecular weight of 747.99 g/mol. Its IUPAC name is carbanide;carbanylium;3-[3-[2-hydroxy-3-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]propoxy]propylsulfanyl]propanoate;[2-hydroxy-3-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: carbanide;carbanylium;3-[3-[2-hydroxy-3-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]propoxy]propylsulfanyl]propanoate;[2-hydroxy-3-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]propyl]-trimethylazanium
• PubChem CID: 158015378
• Molecular Formula: C33H69N3O13S
• Molecular Weight: 747.99 g/mol
• Exact Mass: 747.46
• IUPAC Name: carbanide;carbanylium;3-[3-[2-hydroxy-3-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]propoxy]propylsulfanyl]propanoate;[2-hydroxy-3-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]propyl]-trimethylazanium
• SMILES: COC1C(CO)OC(C)C(NCC(O)COCCCSCCC(=O)[O-])C1O.COC1C(CO)OC(C)C(NCC(O)C[N+](C)(C)C)C1O.[CH3+].[CH3-]
• InChI: InChI=1S/C17H33NO8S.C14H31N2O5.2CH3/c1-11-15(16(23)17(24-2)13(9-19)26-11)18-8-12(20)10-25-5-3-6-27-7-4-14(21)22;1-9-12(15-6-10(18)7-16(2,3)4)13(19)14(20-5)11(8-17)21-9;;/h11-13,15-20,23H,3-10H2,1-2H3,(H,21,22);9-15,17-19H,6-8H2,1-5H3;2*1H3/q;+1;-1;+1/p-1
• InChIKey: FFJYUUDRIWTJEF-UHFFFAOYSA-M
• XLogP: -3.19
• TPSA: 231.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.99
LogP ≤ 5	-3.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;carbanylium;3-[3-[2-hydroxy-3-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]propoxy]propylsulfanyl]propanoate;[2-hydroxy-3-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]propyl]-trimethylazanium?

The IUPAC name of carbanide;carbanylium;3-[3-[2-hydroxy-3-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]propoxy]propylsulfanyl]propanoate;[2-hydroxy-3-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]propyl]-trimethylazanium (CID 158015378) is carbanide;carbanylium;3-[3-[2-hydroxy-3-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]propoxy]propylsulfanyl]propanoate;[2-hydroxy-3-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]propyl]-trimethylazanium.

What is the SMILES notation for carbanide;carbanylium;3-[3-[2-hydroxy-3-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]propoxy]propylsulfanyl]propanoate;[2-hydroxy-3-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]propyl]-trimethylazanium?

The canonical SMILES for carbanide;carbanylium;3-[3-[2-hydroxy-3-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]propoxy]propylsulfanyl]propanoate;[2-hydroxy-3-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]propyl]-trimethylazanium is COC1C(CO)OC(C)C(NCC(O)COCCCSCCC(=O)[O-])C1O.COC1C(CO)OC(C)C(NCC(O)C[N+](C)(C)C)C1O.[CH3+].[CH3-].

What is the InChIKey of carbanide;carbanylium;3-[3-[2-hydroxy-3-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]propoxy]propylsulfanyl]propanoate;[2-hydroxy-3-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]propyl]-trimethylazanium?

The InChIKey is FFJYUUDRIWTJEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H33NO8S.C14H31N2O5.2CH3/c1-11-15(16(23)17(24-2)13(9-19)26-11)18-8-12(20)10-25-5-3-6-27-7-4-14(21)22;1-9-12(15-6-10(18)7-16(2,3)4)13(19)14(20-5)11(8-17)21-9;;/h11-13,15-20,23H,3-10H2,1-2H3,(H,21,22);9-15,17-19H,6-8H2,1-5H3;2*1H3/q;+1;-1;+1/p-1.

What are the key properties of carbanide;carbanylium;3-[3-[2-hydroxy-3-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]propoxy]propylsulfanyl]propanoate;[2-hydroxy-3-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]propyl]-trimethylazanium?

carbanide;carbanylium;3-[3-[2-hydroxy-3-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]propoxy]propylsulfanyl]propanoate;[2-hydroxy-3-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]propyl]-trimethylazanium has a molecular weight of 747.99 g/mol, XLogP of -3.19, 21 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;carbanylium;3-[3-[2-hydroxy-3-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]propoxy]propylsulfanyl]propanoate;[2-hydroxy-3-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]propyl]-trimethylazanium is sourced from PubChem (CID 158015378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).