(1,1-dimethylazepan-1-ium-4-yl) [(Z)-docos-13-enyl] hydrogen phosphate

C30H61NO4P+ — CID 58922550

IUPAC(1,1-dimethylazepan-1-ium-4-yl) [(Z)-docos-13-enyl] hydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCOP(=O)(O)OC1CCC[N+](C)(C)CC1
InChIInChI=1S/C30H60NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-34-36(32,33)35-30-25-24-27-31(2,3)28-26-30/h11-12,30H,4-10,13-29H2,1-3H3/p+1/b12-11-
InChIKeyPPQGGDBAMYQASD-QXMHVHEDSA-O
MW530.80 g/mol
LogP9.35
Rot. Bonds23

About (1,1-dimethylazepan-1-ium-4-yl) [(Z)-docos-13-enyl] hydrogen phosphate

(1,1-dimethylazepan-1-ium-4-yl) [(Z)-docos-13-enyl] hydrogen phosphate (PubChem CID 58922550) has the molecular formula C30H61NO4P+ and a molecular weight of 530.80 g/mol. Its IUPAC name is (1,1-dimethylazepan-1-ium-4-yl) [(Z)-docos-13-enyl] hydrogen phosphate.

Molecular Properties

Compound Name(1,1-dimethylazepan-1-ium-4-yl) [(Z)-docos-13-enyl] hydrogen phosphate
PubChem CID58922550
Molecular FormulaC30H61NO4P+
Molecular Weight530.80 g/mol
Exact Mass530.43
IUPAC Name(1,1-dimethylazepan-1-ium-4-yl) [(Z)-docos-13-enyl] hydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCOP(=O)(O)OC1CCC[N+](C)(C)CC1
InChIInChI=1S/C30H60NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-34-36(32,33)35-30-25-24-27-31(2,3)28-26-30/h11-12,30H,4-10,13-29H2,1-3H3/p+1/b12-11-
InChIKeyPPQGGDBAMYQASD-QXMHVHEDSA-O
XLogP9.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.80
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl nonyl hydrogen phosphate
CID 163645473
(1,1-dimethylazepan-1-ium-4-yl) icosyl phosphate
CID 58922735
(1-ethyl-1-methylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate
CID 45268816
(1,1-dimethylpiperidin-1-ium-4-yl) (2-methoxy-3-octadecoxypropyl) hydrogen phosphate
CID 58922660
(1,1-dimethylpiperidin-1-ium-4-yl) icosyl phosphate
CID 58922584
methyl octadec-9-enyl hydrogen phosphate
CID 90872406
(1,1-dimethylpiperidin-1-ium-4-yl) methyl octadecyl phosphate
CID 71187849
[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
2-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethyl hexadecyl hydrogen phosphate
CID 58922878
octadecyl (1-propylpiperidin-4-yl) hydrogen phosphate
CID 143491119
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
[(Z)-docos-13-enyl] 3-(pentylamino)propyl hydrogen phosphate
CID 143491024

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylazepan-1-ium-4-yl) [(Z)-docos-13-enyl] hydrogen phosphate?
The IUPAC name of (1,1-dimethylazepan-1-ium-4-yl) [(Z)-docos-13-enyl] hydrogen phosphate (CID 58922550) is (1,1-dimethylazepan-1-ium-4-yl) [(Z)-docos-13-enyl] hydrogen phosphate.
What is the SMILES notation for (1,1-dimethylazepan-1-ium-4-yl) [(Z)-docos-13-enyl] hydrogen phosphate?
The canonical SMILES for (1,1-dimethylazepan-1-ium-4-yl) [(Z)-docos-13-enyl] hydrogen phosphate is CCCCCCCC/C=C\CCCCCCCCCCCCOP(=O)(O)OC1CCC[N+](C)(C)CC1.
What is the InChIKey of (1,1-dimethylazepan-1-ium-4-yl) [(Z)-docos-13-enyl] hydrogen phosphate?
The InChIKey is PPQGGDBAMYQASD-QXMHVHEDSA-O. The full InChI is InChI=1S/C30H60NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-34-36(32,33)35-30-25-24-27-31(2,3)28-26-30/h11-12,30H,4-10,13-29H2,1-3H3/p+1/b12-11-.
What are the key properties of (1,1-dimethylazepan-1-ium-4-yl) [(Z)-docos-13-enyl] hydrogen phosphate?
(1,1-dimethylazepan-1-ium-4-yl) [(Z)-docos-13-enyl] hydrogen phosphate has a molecular weight of 530.80 g/mol, XLogP of 9.35, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylazepan-1-ium-4-yl) [(Z)-docos-13-enyl] hydrogen phosphate is sourced from PubChem (CID 58922550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).