CID 11699445

C27H57N2O6P+ — CID 11699445

IUPAC—
SMILESCCCCCCC1(CCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C)OCC(C)(C)N1[O]
InChIInChI=1S/C27H56N2O6P/c1-7-8-9-17-20-27(28(30)26(2,3)25-33-27)21-18-15-13-11-10-12-14-16-19-23-34-36(31,32)35-24-22-29(4,5)6/h7-25H2,1-6H3/p+1
InChIKeyULGJVXWYNSHQAJ-UHFFFAOYSA-O
MW536.74 g/mol
LogP6.85
Rot. Bonds22

About CID 11699445

CID 11699445 (PubChem CID 11699445) has the molecular formula C27H57N2O6P+ and a molecular weight of 536.74 g/mol.

Molecular Properties

Compound NameCID 11699445
PubChem CID11699445
Molecular FormulaC27H57N2O6P+
Molecular Weight536.74 g/mol
Exact Mass536.39
IUPAC Name—
SMILESCCCCCCC1(CCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C)OCC(C)(C)N1[O]
InChIInChI=1S/C27H56N2O6P/c1-7-8-9-17-20-27(28(30)26(2,3)25-33-27)21-18-15-13-11-10-12-14-16-19-23-34-36(31,32)35-24-22-29(4,5)6/h7-25H2,1-6H3/p+1
InChIKeyULGJVXWYNSHQAJ-UHFFFAOYSA-O
XLogP6.85
TPSA88.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.74
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 11699445 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 11656837
CID 11656837
CID 10530650
CID 10530650
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-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649
2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 85060320
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
decyl propyl hydrogen phosphate
CID 87587050
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676

Frequently Asked Questions

What is the IUPAC name of CID 11699445?
The IUPAC name of CID 11699445 (CID 11699445) is not available.
What is the SMILES notation for CID 11699445?
The canonical SMILES for CID 11699445 is CCCCCCC1(CCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C)OCC(C)(C)N1[O].
What is the InChIKey of CID 11699445?
The InChIKey is ULGJVXWYNSHQAJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H56N2O6P/c1-7-8-9-17-20-27(28(30)26(2,3)25-33-27)21-18-15-13-11-10-12-14-16-19-23-34-36(31,32)35-24-22-29(4,5)6/h7-25H2,1-6H3/p+1.
What are the key properties of CID 11699445?
CID 11699445 has a molecular weight of 536.74 g/mol, XLogP of 6.85, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11699445 is sourced from PubChem (CID 11699445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).