CID 132512826

C46H91N2O10P+ — CID 132512826

IUPAC—
SMILES[H]/[O+]=C(/CCCCCC1(CCCCCCCCCCC)OCC(C)(C)N1[O-])OCC(COP([O])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C46H90N2O10P/c1-8-10-12-14-16-18-19-20-21-22-24-26-29-34-44(50)58-42(40-57-59(52,53)56-38-37-48(5,6)7)39-54-43(49)33-30-28-32-36-46(47(51)45(3,4)41-55-46)35-31-27-25-23-17-15-13-11-9-2/h42H,8-41H2,1-7H3/p+1
InChIKeyVGOGRBJRCQZMAT-UHFFFAOYSA-O
MW863.21 g/mol
LogP12.35
Rot. Bonds40

About CID 132512826

CID 132512826 (PubChem CID 132512826) has the molecular formula C46H91N2O10P+ and a molecular weight of 863.21 g/mol.

Molecular Properties

Compound NameCID 132512826
PubChem CID132512826
Molecular FormulaC46H91N2O10P+
Molecular Weight863.21 g/mol
Exact Mass862.64
IUPAC Name—
SMILES[H]/[O+]=C(/CCCCCC1(CCCCCCCCCCC)OCC(C)(C)N1[O-])OCC(COP([O])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C46H90N2O10P/c1-8-10-12-14-16-18-19-20-21-22-24-26-29-34-44(50)58-42(40-57-59(52,53)56-38-37-48(5,6)7)39-54-43(49)33-30-28-32-36-46(47(51)45(3,4)41-55-46)35-31-27-25-23-17-15-13-11-9-2/h42H,8-41H2,1-7H3/p+1
InChIKeyVGOGRBJRCQZMAT-UHFFFAOYSA-O
XLogP12.35
TPSA147.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds40
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.21
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-2-[15-(2-ethyl-4,4-dimethyl-3-oxido-1,3-oxazolidin-2-yl)pentadecanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 122379696
[3-hexadecanoyloxy-2-[11-(2-hexyl-3-hydroxy-4,4-dimethyl-1,3-oxazolidin-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 155486960
CID 101379792
CID 101379792
CID 101201158
CID 101201158
(3-tetracosanoyloxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779170
(2-heptacosanoyloxy-3-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138189325
[(2S)-3-octadecanoyloxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134769462
[(2R)-2-hexadecanoyloxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18631368
[(2R)-2-pentacosanoyloxy-3-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778560
[(2R)-3-dodecanoyloxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778579
(3-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 164505658
(2-pentadecanoyloxy-3-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138248264

Frequently Asked Questions

What is the IUPAC name of CID 132512826?
The IUPAC name of CID 132512826 (CID 132512826) is not available.
What is the SMILES notation for CID 132512826?
The canonical SMILES for CID 132512826 is [H]/[O+]=C(/CCCCCC1(CCCCCCCCCCC)OCC(C)(C)N1[O-])OCC(COP([O])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of CID 132512826?
The InChIKey is VGOGRBJRCQZMAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H90N2O10P/c1-8-10-12-14-16-18-19-20-21-22-24-26-29-34-44(50)58-42(40-57-59(52,53)56-38-37-48(5,6)7)39-54-43(49)33-30-28-32-36-46(47(51)45(3,4)41-55-46)35-31-27-25-23-17-15-13-11-9-2/h42H,8-41H2,1-7H3/p+1.
What are the key properties of CID 132512826?
CID 132512826 has a molecular weight of 863.21 g/mol, XLogP of 12.35, 40 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 132512826 is sourced from PubChem (CID 132512826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).