[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide

C38H42BrOP — CID 88823726

IUPAC[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(C)(C)CCC1.[Br-]
InChIInChI=1S/C38H42OP.BrH/c1-30(26-27-36-32(3)19-16-28-38(36,4)5)17-15-18-31(2)29-37(39)40(33-20-9-6-10-21-33,34-22-11-7-12-23-34)35-24-13-8-14-25-35;/h6-15,17-18,20-27,29H,16,19,28H2,1-5H3;1H/q+1;/p-1/b18-15+,27-26+,30-17+,31-29+;
InChIKeyKRNTVCQPGDZUEP-NWSYAUATSA-M
MW625.63 g/mol
LogP6.04
Rot. Bonds9

About [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide (PubChem CID 88823726) has the molecular formula C38H42BrOP and a molecular weight of 625.63 g/mol. Its IUPAC name is [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide
PubChem CID88823726
Molecular FormulaC38H42BrOP
Molecular Weight625.63 g/mol
Exact Mass624.22
IUPAC Name[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(C)(C)CCC1.[Br-]
InChIInChI=1S/C38H42OP.BrH/c1-30(26-27-36-32(3)19-16-28-38(36,4)5)17-15-18-31(2)29-37(39)40(33-20-9-6-10-21-33,34-22-11-7-12-23-34)35-24-13-8-14-25-35;/h6-15,17-18,20-27,29H,16,19,28H2,1-5H3;1H/q+1;/p-1/b18-15+,27-26+,30-17+,31-29+;
InChIKeyKRNTVCQPGDZUEP-NWSYAUATSA-M
XLogP6.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.63
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

[(2E,4E,6E,8E)-9-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide
CID 21318249
[(2E,4E,6E,8E)-9-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]-triphenylphosphanium
CID 21318250
(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
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
(5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 123976151
(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 157286285
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl iodide
CID 89435717
[5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trienyl]-triphenylphosphanium bromide
CID 158600411
(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

Frequently Asked Questions

What is the IUPAC name of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide?
The IUPAC name of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide (CID 88823726) is [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide.
What is the SMILES notation for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide?
The canonical SMILES for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(C)(C)CCC1.[Br-].
What is the InChIKey of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide?
The InChIKey is KRNTVCQPGDZUEP-NWSYAUATSA-M. The full InChI is InChI=1S/C38H42OP.BrH/c1-30(26-27-36-32(3)19-16-28-38(36,4)5)17-15-18-31(2)29-37(39)40(33-20-9-6-10-21-33,34-22-11-7-12-23-34)35-24-13-8-14-25-35;/h6-15,17-18,20-27,29H,16,19,28H2,1-5H3;1H/q+1;/p-1/b18-15+,27-26+,30-17+,31-29+;.
What are the key properties of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide?
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide has a molecular weight of 625.63 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-triphenylphosphanium bromide is sourced from PubChem (CID 88823726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).