CID 101379792

C50H99N2O9P+ — CID 101379792

IUPAC—
SMILES[H]/[O+]=C(\CCCCCCCCCCCCCCC)OCC(CO[P+]([O])([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC1(CCCCCCCCCCC)CC(C)(C)N([O-])C(C)(C)C1
InChIInChI=1S/C50H98N2O9P/c1-10-12-14-16-18-20-21-22-23-24-26-28-31-35-46(53)58-41-45(42-60-62(56,57)59-40-39-52(7,8)9)61-47(54)36-32-30-34-38-50(37-33-29-27-25-19-17-15-13-11-2)43-48(3,4)51(55)49(5,6)44-50/h45H,10-44H2,1-9H3/p+1
InChIKeyJADCSXCCFQILQE-UHFFFAOYSA-O
MW903.32 g/mol
LogP13.11
Rot. Bonds40

About CID 101379792

CID 101379792 (PubChem CID 101379792) has the molecular formula C50H99N2O9P+ and a molecular weight of 903.32 g/mol.

Molecular Properties

Compound NameCID 101379792
PubChem CID101379792
Molecular FormulaC50H99N2O9P+
Molecular Weight903.32 g/mol
Exact Mass902.71
IUPAC Name—
SMILES[H]/[O+]=C(\CCCCCCCCCCCCCCC)OCC(CO[P+]([O])([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC1(CCCCCCCCCCC)CC(C)(C)N([O-])C(C)(C)C1
InChIInChI=1S/C50H98N2O9P/c1-10-12-14-16-18-20-21-22-23-24-26-28-31-35-46(53)58-41-45(42-60-62(56,57)59-40-39-52(7,8)9)61-47(54)36-32-30-34-38-50(37-33-29-27-25-19-17-15-13-11-2)43-48(3,4)51(55)49(5,6)44-50/h45H,10-44H2,1-9H3/p+1
InChIKeyJADCSXCCFQILQE-UHFFFAOYSA-O
XLogP13.11
TPSA144.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.32
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 101201158
CID 101201158
CID 132512826
CID 132512826
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
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-[15-(2-ethyl-4,4-dimethyl-3-oxido-1,3-oxazolidin-2-yl)pentadecanoyloxy]-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 122379696
2-[(2R)-2,3-di(octadecanoyloxy)propoxy]carbonyloxyethyl-trimethylazanium
CID 164815582
2,3-di(octadecanoyloxy)propyl octadecanoate;2-hydroxyethyl(trimethyl)azanium;chloride
CID 19763129
2-[[(2R)-2-hexadecanoyloxy-3-[8-[(1S,2S)-2-[[(1S,2S)-2-propylcyclopropyl]methyl]cyclopropyl]octanoyloxy]propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium
CID 122220162
[3-hexadecanoyloxy-2-[11-(2-hexyl-3-hydroxy-4,4-dimethyl-1,3-oxazolidin-2-yl)undecanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 155486960

Frequently Asked Questions

What is the IUPAC name of CID 101379792?
The IUPAC name of CID 101379792 (CID 101379792) is not available.
What is the SMILES notation for CID 101379792?
The canonical SMILES for CID 101379792 is [H]/[O+]=C(\CCCCCCCCCCCCCCC)OCC(CO[P+]([O])([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC1(CCCCCCCCCCC)CC(C)(C)N([O-])C(C)(C)C1.
What is the InChIKey of CID 101379792?
The InChIKey is JADCSXCCFQILQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H98N2O9P/c1-10-12-14-16-18-20-21-22-23-24-26-28-31-35-46(53)58-41-45(42-60-62(56,57)59-40-39-52(7,8)9)61-47(54)36-32-30-34-38-50(37-33-29-27-25-19-17-15-13-11-2)43-48(3,4)51(55)49(5,6)44-50/h45H,10-44H2,1-9H3/p+1.
What are the key properties of CID 101379792?
CID 101379792 has a molecular weight of 903.32 g/mol, XLogP of 13.11, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101379792 is sourced from PubChem (CID 101379792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).