[4-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenyl] propyl hydrogen phosphate

C29H40NO5P — CID 91275637

IUPAC[4-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenyl] propyl hydrogen phosphate
SMILESCCCOP(=O)(O)Oc1ccc(NC(=O)C=C(C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)cc1
InChIInChI=1S/C29H40NO5P/c1-7-20-34-36(32,33)35-26-16-14-25(15-17-26)30-28(31)21-23(3)11-8-10-22(2)13-18-27-24(4)12-9-19-29(27,5)6/h8,10-11,13-18,21H,7,9,12,19-20H2,1-6H3,(H,30,31)(H,32,33)
InChIKeyUADTXVGGXNJYSZ-UHFFFAOYSA-N
MW513.62 g/mol
LogP8.06
Rot. Bonds11

About [4-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenyl] propyl hydrogen phosphate

[4-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenyl] propyl hydrogen phosphate (PubChem CID 91275637) has the molecular formula C29H40NO5P and a molecular weight of 513.62 g/mol. Its IUPAC name is [4-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenyl] propyl hydrogen phosphate.

Molecular Properties

Compound Name[4-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenyl] propyl hydrogen phosphate
PubChem CID91275637
Molecular FormulaC29H40NO5P
Molecular Weight513.62 g/mol
Exact Mass513.26
IUPAC Name[4-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenyl] propyl hydrogen phosphate
SMILESCCCOP(=O)(O)Oc1ccc(NC(=O)C=C(C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)cc1
InChIInChI=1S/C29H40NO5P/c1-7-20-34-36(32,33)35-26-16-14-25(15-17-26)30-28(31)21-23(3)11-8-10-22(2)13-18-27-24(4)12-9-19-29(27,5)6/h8,10-11,13-18,21H,7,9,12,19-20H2,1-6H3,(H,30,31)(H,32,33)
InChIKeyUADTXVGGXNJYSZ-UHFFFAOYSA-N
XLogP8.06
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-N-(4-methoxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 6385696
ethyl 4-[[(2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]benzoate
CID 124519039
(2E,4E,6E,8E)-N-(4-aminophenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 23434925
[4-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenyl] 3-hydroxybutanoate
CID 91209347
sodium 4-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]-4-oxobutanoate
CID 142657707
[5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-2-methoxyphenyl] butanoate
CID 87659509
(2E,4E,6E,8E)-N-(1,3-benzodioxol-5-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 56662985
N-(3-chloro-4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 85435595
(2R)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-oxo-3-propoxypropane-1-sulfonic acid
CID 58619771
N'-(4-fluorophenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenehydrazide
CID 173046527
(2E,4E,6E,8E)-N-hexadecyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 11785768
N-(2-methoxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 87746461

Frequently Asked Questions

What is the IUPAC name of [4-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenyl] propyl hydrogen phosphate?
The IUPAC name of [4-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenyl] propyl hydrogen phosphate (CID 91275637) is [4-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenyl] propyl hydrogen phosphate.
What is the SMILES notation for [4-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenyl] propyl hydrogen phosphate?
The canonical SMILES for [4-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenyl] propyl hydrogen phosphate is CCCOP(=O)(O)Oc1ccc(NC(=O)C=C(C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)cc1.
What is the InChIKey of [4-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenyl] propyl hydrogen phosphate?
The InChIKey is UADTXVGGXNJYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40NO5P/c1-7-20-34-36(32,33)35-26-16-14-25(15-17-26)30-28(31)21-23(3)11-8-10-22(2)13-18-27-24(4)12-9-19-29(27,5)6/h8,10-11,13-18,21H,7,9,12,19-20H2,1-6H3,(H,30,31)(H,32,33).
What are the key properties of [4-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenyl] propyl hydrogen phosphate?
[4-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenyl] propyl hydrogen phosphate has a molecular weight of 513.62 g/mol, XLogP of 8.06, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenyl] propyl hydrogen phosphate is sourced from PubChem (CID 91275637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).