CID 10530650

C29H61N2O5P+ — CID 10530650

IUPAC—
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C1CC(C)(C)N([O])C(C)(C)C1
InChIInChI=1S/C29H60N2O5P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-35-37(33,34)36-24-22-31(6,7)27-25-28(2,3)30(32)29(4,5)26-27/h27H,8-26H2,1-7H3/p+1
InChIKeySAJJNXDVWFZQJX-UHFFFAOYSA-O
MW548.79 g/mol
LogP8.04
Rot. Bonds21

About CID 10530650

CID 10530650 (PubChem CID 10530650) has the molecular formula C29H61N2O5P+ and a molecular weight of 548.79 g/mol.

Molecular Properties

Compound NameCID 10530650
PubChem CID10530650
Molecular FormulaC29H61N2O5P+
Molecular Weight548.79 g/mol
Exact Mass548.43
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C1CC(C)(C)N([O])C(C)(C)C1
InChIInChI=1S/C29H60N2O5P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-35-37(33,34)36-24-22-31(6,7)27-25-28(2,3)30(32)29(4,5)26-27/h27H,8-26H2,1-7H3/p+1
InChIKeySAJJNXDVWFZQJX-UHFFFAOYSA-O
XLogP8.04
TPSA78.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.79
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

cyclopropyl-[2-[hydroxy(octadecoxy)phosphoryl]oxyethyl]-dimethylazanium
CID 45273064
CID 11699445
CID 11699445
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-hexadecyl-dimethylazanium
CID 71587939
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
decyl propyl hydrogen phosphate
CID 87587050
didodecyl hydrogen phosphate;nickel
CID 87136164
dioctyl hydrogen phosphate;zinc
CID 20743274

Frequently Asked Questions

What is the IUPAC name of CID 10530650?
The IUPAC name of CID 10530650 (CID 10530650) is not available.
What is the SMILES notation for CID 10530650?
The canonical SMILES for CID 10530650 is CCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C1CC(C)(C)N([O])C(C)(C)C1.
What is the InChIKey of CID 10530650?
The InChIKey is SAJJNXDVWFZQJX-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H60N2O5P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-35-37(33,34)36-24-22-31(6,7)27-25-28(2,3)30(32)29(4,5)26-27/h27H,8-26H2,1-7H3/p+1.
What are the key properties of CID 10530650?
CID 10530650 has a molecular weight of 548.79 g/mol, XLogP of 8.04, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10530650 is sourced from PubChem (CID 10530650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).