[3-[(1Z,3E,5E,7E)-deca-1,3,5,7,9-pentaenoxy]-2-[(3E,5E,7E)-deca-1,3,5,7,9-pentaen-2-yl]oxypropyl]-trimethylazanium chloride

C26H36ClNO2 — CID 161425104

IUPAC[3-[(1Z,3E,5E,7E)-deca-1,3,5,7,9-pentaenoxy]-2-[(3E,5E,7E)-deca-1,3,5,7,9-pentaen-2-yl]oxypropyl]-trimethylazanium chloride
SMILESC=C/C=C/C=C/C=C/C=C\OCC(C[N+](C)(C)C)OC(=C)/C=C/C=C/C=C/C=C.[Cl-]
InChIInChI=1S/C26H36NO2.ClH/c1-7-9-11-13-15-16-18-20-22-28-24-26(23-27(4,5)6)29-25(3)21-19-17-14-12-10-8-2;/h7-22,26H,1-3,23-24H2,4-6H3;1H/q+1;/p-1/b11-9+,12-10+,15-13+,17-14+,18-16+,21-19+,22-20-;
InChIKeyROPWMVOPYSHUDF-DQOUEJILSA-M
MW430.03 g/mol
LogP2.84
Rot. Bonds15

About [3-[(1Z,3E,5E,7E)-deca-1,3,5,7,9-pentaenoxy]-2-[(3E,5E,7E)-deca-1,3,5,7,9-pentaen-2-yl]oxypropyl]-trimethylazanium chloride

[3-[(1Z,3E,5E,7E)-deca-1,3,5,7,9-pentaenoxy]-2-[(3E,5E,7E)-deca-1,3,5,7,9-pentaen-2-yl]oxypropyl]-trimethylazanium chloride (PubChem CID 161425104) has the molecular formula C26H36ClNO2 and a molecular weight of 430.03 g/mol. Its IUPAC name is [3-[(1Z,3E,5E,7E)-deca-1,3,5,7,9-pentaenoxy]-2-[(3E,5E,7E)-deca-1,3,5,7,9-pentaen-2-yl]oxypropyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[3-[(1Z,3E,5E,7E)-deca-1,3,5,7,9-pentaenoxy]-2-[(3E,5E,7E)-deca-1,3,5,7,9-pentaen-2-yl]oxypropyl]-trimethylazanium chloride
PubChem CID161425104
Molecular FormulaC26H36ClNO2
Molecular Weight430.03 g/mol
Exact Mass429.24
IUPAC Name[3-[(1Z,3E,5E,7E)-deca-1,3,5,7,9-pentaenoxy]-2-[(3E,5E,7E)-deca-1,3,5,7,9-pentaen-2-yl]oxypropyl]-trimethylazanium chloride
SMILESC=C/C=C/C=C/C=C/C=C\OCC(C[N+](C)(C)C)OC(=C)/C=C/C=C/C=C/C=C.[Cl-]
InChIInChI=1S/C26H36NO2.ClH/c1-7-9-11-13-15-16-18-20-22-28-24-26(23-27(4,5)6)29-25(3)21-19-17-14-12-10-8-2;/h7-22,26H,1-3,23-24H2,4-6H3;1H/q+1;/p-1/b11-9+,12-10+,15-13+,17-14+,18-16+,21-19+,22-20-;
InChIKeyROPWMVOPYSHUDF-DQOUEJILSA-M
XLogP2.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.03
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(1Z,3E,5E,7E)-deca-1,3,5,7,9-pentaenoxy]-2-[(3E,5E,7E)-deca-1,3,5,7,9-pentaen-2-yl]oxypropyl]-trimethylazanium chloride?
The IUPAC name of [3-[(1Z,3E,5E,7E)-deca-1,3,5,7,9-pentaenoxy]-2-[(3E,5E,7E)-deca-1,3,5,7,9-pentaen-2-yl]oxypropyl]-trimethylazanium chloride (CID 161425104) is [3-[(1Z,3E,5E,7E)-deca-1,3,5,7,9-pentaenoxy]-2-[(3E,5E,7E)-deca-1,3,5,7,9-pentaen-2-yl]oxypropyl]-trimethylazanium chloride.
What is the SMILES notation for [3-[(1Z,3E,5E,7E)-deca-1,3,5,7,9-pentaenoxy]-2-[(3E,5E,7E)-deca-1,3,5,7,9-pentaen-2-yl]oxypropyl]-trimethylazanium chloride?
The canonical SMILES for [3-[(1Z,3E,5E,7E)-deca-1,3,5,7,9-pentaenoxy]-2-[(3E,5E,7E)-deca-1,3,5,7,9-pentaen-2-yl]oxypropyl]-trimethylazanium chloride is C=C/C=C/C=C/C=C/C=C\OCC(C[N+](C)(C)C)OC(=C)/C=C/C=C/C=C/C=C.[Cl-].
What is the InChIKey of [3-[(1Z,3E,5E,7E)-deca-1,3,5,7,9-pentaenoxy]-2-[(3E,5E,7E)-deca-1,3,5,7,9-pentaen-2-yl]oxypropyl]-trimethylazanium chloride?
The InChIKey is ROPWMVOPYSHUDF-DQOUEJILSA-M. The full InChI is InChI=1S/C26H36NO2.ClH/c1-7-9-11-13-15-16-18-20-22-28-24-26(23-27(4,5)6)29-25(3)21-19-17-14-12-10-8-2;/h7-22,26H,1-3,23-24H2,4-6H3;1H/q+1;/p-1/b11-9+,12-10+,15-13+,17-14+,18-16+,21-19+,22-20-;.
What are the key properties of [3-[(1Z,3E,5E,7E)-deca-1,3,5,7,9-pentaenoxy]-2-[(3E,5E,7E)-deca-1,3,5,7,9-pentaen-2-yl]oxypropyl]-trimethylazanium chloride?
[3-[(1Z,3E,5E,7E)-deca-1,3,5,7,9-pentaenoxy]-2-[(3E,5E,7E)-deca-1,3,5,7,9-pentaen-2-yl]oxypropyl]-trimethylazanium chloride has a molecular weight of 430.03 g/mol, XLogP of 2.84, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1Z,3E,5E,7E)-deca-1,3,5,7,9-pentaenoxy]-2-[(3E,5E,7E)-deca-1,3,5,7,9-pentaen-2-yl]oxypropyl]-trimethylazanium chloride is sourced from PubChem (CID 161425104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).