CID 101201158

C46H91N2O10P+ — CID 101201158

IUPAC—
SMILES[H]/[O+]=C(\CCCCCCCCCCCCCCC)OC[C@H](CO[P+]([O])([O-])OCC[N+](C)(C)C)OC(=O)CC1(CCCCCCCCCCCCCCC)OC(C)(C)CN1[O-]
InChIInChI=1S/C46H90N2O10P/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-43(49)54-39-42(40-56-59(52,53)55-37-36-48(5,6)7)57-44(50)38-46(47(51)41-45(3,4)58-46)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h42H,8-41H2,1-7H3/p+1/t42-,46?/m1/s1
InChIKeyANCDDPHSLYAFOP-BKVZMYJLSA-O
MW863.21 g/mol
LogP11.28
Rot. Bonds40

About CID 101201158

CID 101201158 (PubChem CID 101201158) has the molecular formula C46H91N2O10P+ and a molecular weight of 863.21 g/mol.

Molecular Properties

Compound NameCID 101201158
PubChem CID101201158
Molecular FormulaC46H91N2O10P+
Molecular Weight863.21 g/mol
Exact Mass862.64
IUPAC Name—
SMILES[H]/[O+]=C(\CCCCCCCCCCCCCCC)OC[C@H](CO[P+]([O])([O-])OCC[N+](C)(C)C)OC(=O)CC1(CCCCCCCCCCCCCCC)OC(C)(C)CN1[O-]
InChIInChI=1S/C46H90N2O10P/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-43(49)54-39-42(40-56-59(52,53)55-37-36-48(5,6)7)57-44(50)38-46(47(51)41-45(3,4)58-46)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h42H,8-41H2,1-7H3/p+1/t42-,46?/m1/s1
InChIKeyANCDDPHSLYAFOP-BKVZMYJLSA-O
XLogP11.28
TPSA153.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds40
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.21
LogP ≤ 511.28
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

CID 101379792
CID 101379792
CID 132512826
CID 132512826
2-[[(2R)-2-[15-(2-ethyl-4,4-dimethyl-3-oxido-1,3-oxazolidin-2-yl)pentadecanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 122379696
2-[4-[2-[4-[2-[4-[1,3-bis[[4-[1,3-di(tetradecanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxy-3-[4-[1,3-bis[[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxypropoxy]-4-oxobutanoyl]oxy-3-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxypropoxy]-4-oxobutanoyl]oxyethyl-trimethylazanium
CID 58732475
[3-hexadecanoyloxy-2-[11-(2-hexyl-3-hydroxy-4,4-dimethyl-1,3-oxazolidin-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 155486960
2,3-di(octadecanoyloxy)propyl octadecanoate;2-hydroxyethyl(trimethyl)azanium;chloride
CID 19763129
2-(2-octatriacontanoyloxy-3-tricosanoyloxypropoxy)-2-[2-(trimethylazaniumyl)ethoxy]acetate
CID 164509818
2-[carboxy-(3-octacosanoyloxy-2-tetratetracontanoyloxypropoxy)methoxy]ethyl-trimethylazanium
CID 164508400
2-[carboxy-(2-dotetracontanoyloxy-3-tetracontanoyloxypropoxy)methoxy]ethyl-trimethylazanium
CID 164505790
2-[carboxy-(3-docosanoyloxy-2-heptatriacontanoyloxypropoxy)methoxy]ethyl-trimethylazanium
CID 164502300
2-[(2R)-2,3-di(octadecanoyloxy)propoxy]carbonyloxyethyl-trimethylazanium
CID 164815582
2-[[(2R)-2-hexadecanoyloxy-3-[8-[(1S,2S)-2-[[(1S,2S)-2-propylcyclopropyl]methyl]cyclopropyl]octanoyloxy]propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium
CID 122220162

Frequently Asked Questions

What is the IUPAC name of CID 101201158?
The IUPAC name of CID 101201158 (CID 101201158) is not available.
What is the SMILES notation for CID 101201158?
The canonical SMILES for CID 101201158 is [H]/[O+]=C(\CCCCCCCCCCCCCCC)OC[C@H](CO[P+]([O])([O-])OCC[N+](C)(C)C)OC(=O)CC1(CCCCCCCCCCCCCCC)OC(C)(C)CN1[O-].
What is the InChIKey of CID 101201158?
The InChIKey is ANCDDPHSLYAFOP-BKVZMYJLSA-O. The full InChI is InChI=1S/C46H90N2O10P/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-43(49)54-39-42(40-56-59(52,53)55-37-36-48(5,6)7)57-44(50)38-46(47(51)41-45(3,4)58-46)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h42H,8-41H2,1-7H3/p+1/t42-,46?/m1/s1.
What are the key properties of CID 101201158?
CID 101201158 has a molecular weight of 863.21 g/mol, XLogP of 11.28, 40 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101201158 is sourced from PubChem (CID 101201158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).