2-[1-(4-dodecylidenecyclohexyl)oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C25H51NO5P+ — CID 66659213

IUPAC2-[1-(4-dodecylidenecyclohexyl)oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCC=C1CCC(OC(C)OP(=O)(O)OCC[N+](C)(C)C)CC1
InChIInChI=1S/C25H50NO5P/c1-6-7-8-9-10-11-12-13-14-15-16-24-17-19-25(20-18-24)30-23(2)31-32(27,28)29-22-21-26(3,4)5/h16,23,25H,6-15,17-22H2,1-5H3/p+1/b24-16-
InChIKeyNDJNNDSDCAVEJY-JLPGSUDCSA-O
MW476.66 g/mol
LogP6.98
Rot. Bonds18

About 2-[1-(4-dodecylidenecyclohexyl)oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[1-(4-dodecylidenecyclohexyl)oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 66659213) has the molecular formula C25H51NO5P+ and a molecular weight of 476.66 g/mol. Its IUPAC name is 2-[1-(4-dodecylidenecyclohexyl)oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[1-(4-dodecylidenecyclohexyl)oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID66659213
Molecular FormulaC25H51NO5P+
Molecular Weight476.66 g/mol
Exact Mass476.35
IUPAC Name2-[1-(4-dodecylidenecyclohexyl)oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCC=C1CCC(OC(C)OP(=O)(O)OCC[N+](C)(C)C)CC1
InChIInChI=1S/C25H50NO5P/c1-6-7-8-9-10-11-12-13-14-15-16-24-17-19-25(20-18-24)30-23(2)31-32(27,28)29-22-21-26(3,4)5/h16,23,25H,6-15,17-22H2,1-5H3/p+1/b24-16-
InChIKeyNDJNNDSDCAVEJY-JLPGSUDCSA-O
XLogP6.98
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

1-(4-dodecylidenecyclohexyl)oxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate
CID 66659325
2-[hydroxy(octadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
CID 174758014
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
2-[[(2S)-1-[(5Z,17Z)-docosa-5,17-dienoxy]-3-methoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87063081
2-[hydroxy(1-hydroxyoctadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
CID 13374476
2-[hydroxy-[(2R)-2-hydroxy-3-[(Z)-octadec-4-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 10601712
2-[[(E)-dec-1-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11573327
2-[hydroxy(non-1-enoxy)phosphoryl]oxyethyl-trimethylazanium
CID 87338323
2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 85060320
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
2-[[1-decoxy-3-(ethylamino)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313112
2-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 87062997

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-dodecylidenecyclohexyl)oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[1-(4-dodecylidenecyclohexyl)oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 66659213) is 2-[1-(4-dodecylidenecyclohexyl)oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[1-(4-dodecylidenecyclohexyl)oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[1-(4-dodecylidenecyclohexyl)oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCC=C1CCC(OC(C)OP(=O)(O)OCC[N+](C)(C)C)CC1.
What is the InChIKey of 2-[1-(4-dodecylidenecyclohexyl)oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is NDJNNDSDCAVEJY-JLPGSUDCSA-O. The full InChI is InChI=1S/C25H50NO5P/c1-6-7-8-9-10-11-12-13-14-15-16-24-17-19-25(20-18-24)30-23(2)31-32(27,28)29-22-21-26(3,4)5/h16,23,25H,6-15,17-22H2,1-5H3/p+1/b24-16-.
What are the key properties of 2-[1-(4-dodecylidenecyclohexyl)oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[1-(4-dodecylidenecyclohexyl)oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 476.66 g/mol, XLogP of 6.98, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-dodecylidenecyclohexyl)oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 66659213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).