[(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

C25H41NO5P+ — CID 19070748

IUPAC[(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
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)C(C[N+](C)(C)C)OP(=O)(O)O)C(C)(C)CCC1
InChIInChI=1S/C25H40NO5P/c1-19(14-15-22-21(3)13-10-16-25(22,4)5)11-9-12-20(2)17-23(27)24(18-26(6,7)8)31-32(28,29)30/h9,11-12,14-15,17,24H,10,13,16,18H2,1-8H3,(H-,28,29,30)/p+1/b12-9+,15-14+,19-11+,20-17+
InChIKeyKVBKNNJWHODMEQ-XUJYDZMUSA-O
MW466.58 g/mol
LogP5.27
Rot. Bonds10

About [(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

[(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 (PubChem CID 19070748) has the molecular formula C25H41NO5P+ and a molecular weight of 466.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID19070748
Molecular FormulaC25H41NO5P+
Molecular Weight466.58 g/mol
Exact Mass466.27
IUPAC Name[(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
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)C(C[N+](C)(C)C)OP(=O)(O)O)C(C)(C)CCC1
InChIInChI=1S/C25H40NO5P/c1-19(14-15-22-21(3)13-10-16-25(22,4)5)11-9-12-20(2)17-23(27)24(18-26(6,7)8)31-32(28,29)30/h9,11-12,14-15,17,24H,10,13,16,18H2,1-8H3,(H-,28,29,30)/p+1/b12-9+,15-14+,19-11+,20-17+
InChIKeyKVBKNNJWHODMEQ-XUJYDZMUSA-O
XLogP5.27
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [(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 with MolForge

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Related Compounds

(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
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl iodide
CID 89435717
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydron
CID 87908258
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;methanol
CID 175522438
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;platinum
CID 87812938
3-hydroxy-6,10-dimethyl-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-1,5,7,9,11-pentaen-4-one
CID 91509384
sodium;(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydride
CID 174585390
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 7364357
3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 24771817
amino (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 175600575
(4E,6E,8E,10E)-1-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraen-3-one
CID 21018382

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)C(C[N+](C)(C)C)OP(=O)(O)O)C(C)(C)CCC1.
What is the InChIKey of [(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?
The InChIKey is KVBKNNJWHODMEQ-XUJYDZMUSA-O. The full InChI is InChI=1S/C25H40NO5P/c1-19(14-15-22-21(3)13-10-16-25(22,4)5)11-9-12-20(2)17-23(27)24(18-26(6,7)8)31-32(28,29)30/h9,11-12,14-15,17,24H,10,13,16,18H2,1-8H3,(H-,28,29,30)/p+1/b12-9+,15-14+,19-11+,20-17+.
What are the key properties of [(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?
[(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 has a molecular weight of 466.58 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 19070748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).