11-(2-adamantylidene)undecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate

C29H53NO4P+ — CID 10458987

IUPAC11-(2-adamantylidene)undecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate
SMILESC[N+]1(CCOP(=O)(O)OCCCCCCCCCCC=C2C3CC4CC(C3)CC2C4)CCCCC1
InChIInChI=1S/C29H52NO4P/c1-30(15-11-9-12-16-30)17-19-34-35(31,32)33-18-13-8-6-4-2-3-5-7-10-14-29-27-21-25-20-26(23-27)24-28(29)22-25/h14,25-28H,2-13,15-24H2,1H3/p+1/b29-14-
InChIKeyDLJCALNFPPXEID-NUJZUDFISA-O
MW510.72 g/mol
LogP7.64
Rot. Bonds16

About 11-(2-adamantylidene)undecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate

11-(2-adamantylidene)undecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate (PubChem CID 10458987) has the molecular formula C29H53NO4P+ and a molecular weight of 510.72 g/mol. Its IUPAC name is 11-(2-adamantylidene)undecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate.

Molecular Properties

Compound Name11-(2-adamantylidene)undecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate
PubChem CID10458987
Molecular FormulaC29H53NO4P+
Molecular Weight510.72 g/mol
Exact Mass510.37
IUPAC Name11-(2-adamantylidene)undecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate
SMILESC[N+]1(CCOP(=O)(O)OCCCCCCCCCCC=C2C3CC4CC(C3)CC2C4)CCCCC1
InChIInChI=1S/C29H52NO4P/c1-30(15-11-9-12-16-30)17-19-34-35(31,32)33-18-13-8-6-4-2-3-5-7-10-14-29-27-21-25-20-26(23-27)24-28(29)22-25/h14,25-28H,2-13,15-24H2,1H3/p+1/b29-14-
InChIKeyDLJCALNFPPXEID-NUJZUDFISA-O
XLogP7.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 57.64
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

2-[5-(2-adamantylidene)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10317934
2-(1-methylpiperidin-1-ium-1-yl)ethyl nonadecyl hydrogen phosphate
CID 45273067
[(1R,2R)-2-[11-(2-adamantylidene)undecoxy-hydroxyphosphoryl]oxycyclohexyl]-trimethylazanium
CID 24799291
2-cyclohexyloxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate
CID 11035471
1-(4-dodecylidenecyclohexyl)oxyethyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate
CID 66659325
2-(1-methylpiperidin-1-ium-1-yl)ethyl tetradecyl phosphate
CID 10716972
hexadecyl 2-(1-methylazocan-1-ium-1-yl)ethyl phosphate
CID 44612949
(2-hydroxy-3-octadecoxypropyl) 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphate
CID 139628941
2-(1-methylpiperidin-1-ium-1-yl)ethyl 2-(4-tetradecylidenecyclohexyl)oxyethyl phosphate
CID 10347339
1-[5-[4-[2-adamantylidene-[4-[5-(1-methylazepan-1-ium-1-yl)pentoxy]phenyl]methyl]phenoxy]pentyl]-1-methylazepan-1-ium
CID 155789958
1-[6-[4-[2-adamantylidene-[4-[6-(1-methylazepan-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylazepan-1-ium
CID 155789964
16-methylheptadecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl phosphate
CID 58922800

Frequently Asked Questions

What is the IUPAC name of 11-(2-adamantylidene)undecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate?
The IUPAC name of 11-(2-adamantylidene)undecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate (CID 10458987) is 11-(2-adamantylidene)undecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate.
What is the SMILES notation for 11-(2-adamantylidene)undecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate?
The canonical SMILES for 11-(2-adamantylidene)undecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate is C[N+]1(CCOP(=O)(O)OCCCCCCCCCCC=C2C3CC4CC(C3)CC2C4)CCCCC1.
What is the InChIKey of 11-(2-adamantylidene)undecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate?
The InChIKey is DLJCALNFPPXEID-NUJZUDFISA-O. The full InChI is InChI=1S/C29H52NO4P/c1-30(15-11-9-12-16-30)17-19-34-35(31,32)33-18-13-8-6-4-2-3-5-7-10-14-29-27-21-25-20-26(23-27)24-28(29)22-25/h14,25-28H,2-13,15-24H2,1H3/p+1/b29-14-.
What are the key properties of 11-(2-adamantylidene)undecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate?
11-(2-adamantylidene)undecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate has a molecular weight of 510.72 g/mol, XLogP of 7.64, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-adamantylidene)undecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl hydrogen phosphate is sourced from PubChem (CID 10458987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).