2,3-bis[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate

C48H72NO8P — CID 19366427

IUPAC2,3-bis[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
InChIInChI=1S/C48H72NO8P/c1-36(24-26-43-40(5)22-16-28-47(43,7)8)18-14-20-38(3)32-45(50)54-34-42(35-56-58(52,53)55-31-30-49(11,12)13)57-46(51)33-39(4)21-15-19-37(2)25-27-44-41(6)23-17-29-48(44,9)10/h14-15,18-21,24-27,32-33,42H,16-17,22-23,28-31,34-35H2,1-13H3/b20-14+,21-15+,26-24+,27-25+,36-18+,37-19+,38-32+,39-33+
InChIKeyVUKVIDUFIUQHOY-DKFLNMIISA-N
MW822.08 g/mol
LogP10.71
Rot. Bonds20

About 2,3-bis[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate

2,3-bis[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 19366427) has the molecular formula C48H72NO8P and a molecular weight of 822.08 g/mol. Its IUPAC name is 2,3-bis[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name2,3-bis[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID19366427
Molecular FormulaC48H72NO8P
Molecular Weight822.08 g/mol
Exact Mass821.50
IUPAC Name2,3-bis[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
InChIInChI=1S/C48H72NO8P/c1-36(24-26-43-40(5)22-16-28-47(43,7)8)18-14-20-38(3)32-45(50)54-34-42(35-56-58(52,53)55-31-30-49(11,12)13)57-46(51)33-39(4)21-15-19-37(2)25-27-44-41(6)23-17-29-48(44,9)10/h14-15,18-21,24-27,32-33,42H,16-17,22-23,28-31,34-35H2,1-13H3/b20-14+,21-15+,26-24+,27-25+,36-18+,37-19+,38-32+,39-33+
InChIKeyVUKVIDUFIUQHOY-DKFLNMIISA-N
XLogP10.71
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.08
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2,3-bis[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

2-[[(2R)-2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 45103952
[(2S)-2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-3-sulfanylpropyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 102061214
2-methylpropyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10316249
3-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-2-methylpropanoic acid
CID 18800981
butyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10450945
[(4E,6E,8E,10E)-5,9-dimethyl-3-oxo-2-phosphonooxy-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenyl]-trimethylazanium
CID 19070748
3-[(2E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-2,2-dimethylpropanoic acid
CID 173293809
3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 24771817
(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 157286285
(5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 123976151
[2-(acetyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 54511422
2-[2-bromoethoxy(tetradecoxy)phosphoryl]oxyethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;ethane
CID 144620340

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 2,3-bis[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate (CID 19366427) is 2,3-bis[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 2,3-bis[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 2,3-bis[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1.
What is the InChIKey of 2,3-bis[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is VUKVIDUFIUQHOY-DKFLNMIISA-N. The full InChI is InChI=1S/C48H72NO8P/c1-36(24-26-43-40(5)22-16-28-47(43,7)8)18-14-20-38(3)32-45(50)54-34-42(35-56-58(52,53)55-31-30-49(11,12)13)57-46(51)33-39(4)21-15-19-37(2)25-27-44-41(6)23-17-29-48(44,9)10/h14-15,18-21,24-27,32-33,42H,16-17,22-23,28-31,34-35H2,1-13H3/b20-14+,21-15+,26-24+,27-25+,36-18+,37-19+,38-32+,39-33+.
What are the key properties of 2,3-bis[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?
2,3-bis[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 822.08 g/mol, XLogP of 10.71, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 19366427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).