2-[[(Z)-17-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoyl]amino]ethyl-trimethylazanium

C35H67N2O12+ — CID 118112366

About 2-[[(Z)-17-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoyl]amino]ethyl-trimethylazanium

2-[[(Z)-17-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoyl]amino]ethyl-trimethylazanium (PubChem CID 118112366) has the molecular formula C35H67N2O12+ and a molecular weight of 707.92 g/mol. Its IUPAC name is 2-[[(Z)-17-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoyl]amino]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(Z)-17-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoyl]amino]ethyl-trimethylazanium
• PubChem CID: 118112366
• Molecular Formula: C35H67N2O12+
• Molecular Weight: 707.92 g/mol
• Exact Mass: 707.47
• IUPAC Name: 2-[[(Z)-17-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoyl]amino]ethyl-trimethylazanium
• SMILES: CC(CCCCCC/C=C\CCCCCCCC(=O)NCC[N+](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C35H66N2O12/c1-24(18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-27(40)36-20-21-37(2,3)4)46-35-33(31(44)29(42)26(23-39)48-35)49-34-32(45)30(43)28(41)25(22-38)47-34/h5-6,24-26,28-35,38-39,41-45H,7-23H2,1-4H3/p+1/b6-5-
• InChIKey: OXMLWJMVRPZVHE-WAYWQWQTSA-O
• XLogP: 0.47
• TPSA: 207.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.92
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-17-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoyl]amino]ethyl-trimethylazanium?

The IUPAC name of 2-[[(Z)-17-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoyl]amino]ethyl-trimethylazanium (CID 118112366) is 2-[[(Z)-17-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoyl]amino]ethyl-trimethylazanium.

What is the SMILES notation for 2-[[(Z)-17-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoyl]amino]ethyl-trimethylazanium?

The canonical SMILES for 2-[[(Z)-17-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoyl]amino]ethyl-trimethylazanium is CC(CCCCCC/C=C\CCCCCCCC(=O)NCC[N+](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of 2-[[(Z)-17-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoyl]amino]ethyl-trimethylazanium?

The InChIKey is OXMLWJMVRPZVHE-WAYWQWQTSA-O. The full InChI is InChI=1S/C35H66N2O12/c1-24(18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-27(40)36-20-21-37(2,3)4)46-35-33(31(44)29(42)26(23-39)48-35)49-34-32(45)30(43)28(41)25(22-38)47-34/h5-6,24-26,28-35,38-39,41-45H,7-23H2,1-4H3/p+1/b6-5-.

What are the key properties of 2-[[(Z)-17-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoyl]amino]ethyl-trimethylazanium?

2-[[(Z)-17-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoyl]amino]ethyl-trimethylazanium has a molecular weight of 707.92 g/mol, XLogP of 0.47, 24 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(Z)-17-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoyl]amino]ethyl-trimethylazanium is sourced from PubChem (CID 118112366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).