3,7-dimethylocta-2,6-dienoyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium

C22H38NO+ — CID 91262041

IUPAC3,7-dimethylocta-2,6-dienoyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium
SMILESCC(C)=CCCC(C)=CC[N+](C)(C)C(=O)C=C(C)CCC=C(C)C
InChIInChI=1S/C22H38NO/c1-18(2)11-9-13-20(5)15-16-23(7,8)22(24)17-21(6)14-10-12-19(3)4/h11-12,15,17H,9-10,13-14,16H2,1-8H3/q+1
InChIKeyBBUNUGFOYGZANR-UHFFFAOYSA-N
MW332.55 g/mol
LogP5.97
Rot. Bonds9

About 3,7-dimethylocta-2,6-dienoyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium

3,7-dimethylocta-2,6-dienoyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium (PubChem CID 91262041) has the molecular formula C22H38NO+ and a molecular weight of 332.55 g/mol. Its IUPAC name is 3,7-dimethylocta-2,6-dienoyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium.

Molecular Properties

Compound Name3,7-dimethylocta-2,6-dienoyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium
PubChem CID91262041
Molecular FormulaC22H38NO+
Molecular Weight332.55 g/mol
Exact Mass332.29
IUPAC Name3,7-dimethylocta-2,6-dienoyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium
SMILESCC(C)=CCCC(C)=CC[N+](C)(C)C(=O)C=C(C)CCC=C(C)C
InChIInChI=1S/C22H38NO/c1-18(2)11-9-13-20(5)15-16-23(7,8)22(24)17-21(6)14-10-12-19(3)4/h11-12,15,17H,9-10,13-14,16H2,1-8H3/q+1
InChIKeyBBUNUGFOYGZANR-UHFFFAOYSA-N
XLogP5.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.55
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
tetrakis((2E)-3,7-dimethylocta-2,6-dienoate);molybdenum(4+)
CID 175882289
barium(2+);bis((2Z)-3,7-dimethylocta-2,6-dienoate)
CID 175905407
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 5275521
carbon dioxide;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174737986
3,7,11-trimethyldodeca-2,6,10-trienoyl chloride
CID 57199796
(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 58369785
(1Z,3E,7E)-1-diazo-4,8,12-trimethyltrideca-3,7,11-trien-2-one
CID 135570572
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-2,6-dienoyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium?
The IUPAC name of 3,7-dimethylocta-2,6-dienoyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium (CID 91262041) is 3,7-dimethylocta-2,6-dienoyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium.
What is the SMILES notation for 3,7-dimethylocta-2,6-dienoyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium?
The canonical SMILES for 3,7-dimethylocta-2,6-dienoyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium is CC(C)=CCCC(C)=CC[N+](C)(C)C(=O)C=C(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethylocta-2,6-dienoyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium?
The InChIKey is BBUNUGFOYGZANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38NO/c1-18(2)11-9-13-20(5)15-16-23(7,8)22(24)17-21(6)14-10-12-19(3)4/h11-12,15,17H,9-10,13-14,16H2,1-8H3/q+1.
What are the key properties of 3,7-dimethylocta-2,6-dienoyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium?
3,7-dimethylocta-2,6-dienoyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium has a molecular weight of 332.55 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-2,6-dienoyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium is sourced from PubChem (CID 91262041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).