[(6Z,8Z,11Z)-3-hydroxy-10,13-dimethylidenepentadeca-2,6,8,11,14-pentaen-2-yl]-dimethyl-[2-(methylamino)phenyl]azanium

C26H35N2O+ — CID 174141366

IUPAC[(6Z,8Z,11Z)-3-hydroxy-10,13-dimethylidenepentadeca-2,6,8,11,14-pentaen-2-yl]-dimethyl-[2-(methylamino)phenyl]azanium
SMILESC=CC(=C)/C=C\C(=C)/C=C\C=C/CCC(O)=C(C)[N+](C)(C)c1ccccc1NC
InChIInChI=1S/C26H34N2O/c1-8-21(2)19-20-22(3)15-11-9-10-12-18-26(29)23(4)28(6,7)25-17-14-13-16-24(25)27-5/h8-11,13-17,19-20,27H,1-3,12,18H2,4-7H3/p+1/b10-9-,15-11-,20-19-,26-23?
InChIKeyKWYKRYGKFZQNQM-FXKNCCNESA-O
MW391.58 g/mol
LogP6.83
Rot. Bonds11

About [(6Z,8Z,11Z)-3-hydroxy-10,13-dimethylidenepentadeca-2,6,8,11,14-pentaen-2-yl]-dimethyl-[2-(methylamino)phenyl]azanium

[(6Z,8Z,11Z)-3-hydroxy-10,13-dimethylidenepentadeca-2,6,8,11,14-pentaen-2-yl]-dimethyl-[2-(methylamino)phenyl]azanium (PubChem CID 174141366) has the molecular formula C26H35N2O+ and a molecular weight of 391.58 g/mol. Its IUPAC name is [(6Z,8Z,11Z)-3-hydroxy-10,13-dimethylidenepentadeca-2,6,8,11,14-pentaen-2-yl]-dimethyl-[2-(methylamino)phenyl]azanium.

Molecular Properties

Compound Name[(6Z,8Z,11Z)-3-hydroxy-10,13-dimethylidenepentadeca-2,6,8,11,14-pentaen-2-yl]-dimethyl-[2-(methylamino)phenyl]azanium
PubChem CID174141366
Molecular FormulaC26H35N2O+
Molecular Weight391.58 g/mol
Exact Mass391.27
IUPAC Name[(6Z,8Z,11Z)-3-hydroxy-10,13-dimethylidenepentadeca-2,6,8,11,14-pentaen-2-yl]-dimethyl-[2-(methylamino)phenyl]azanium
SMILESC=CC(=C)/C=C\C(=C)/C=C\C=C/CCC(O)=C(C)[N+](C)(C)c1ccccc1NC
InChIInChI=1S/C26H34N2O/c1-8-21(2)19-20-22(3)15-11-9-10-12-18-26(29)23(4)28(6,7)25-17-14-13-16-24(25)27-5/h8-11,13-17,19-20,27H,1-3,12,18H2,4-7H3/p+1/b10-9-,15-11-,20-19-,26-23?
InChIKeyKWYKRYGKFZQNQM-FXKNCCNESA-O
XLogP6.83
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.58
LogP ≤ 56.83
H-Bond Donors ≤ 52
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 [(6Z,8Z,11Z)-3-hydroxy-10,13-dimethylidenepentadeca-2,6,8,11,14-pentaen-2-yl]-dimethyl-[2-(methylamino)phenyl]azanium?
The IUPAC name of [(6Z,8Z,11Z)-3-hydroxy-10,13-dimethylidenepentadeca-2,6,8,11,14-pentaen-2-yl]-dimethyl-[2-(methylamino)phenyl]azanium (CID 174141366) is [(6Z,8Z,11Z)-3-hydroxy-10,13-dimethylidenepentadeca-2,6,8,11,14-pentaen-2-yl]-dimethyl-[2-(methylamino)phenyl]azanium.
What is the SMILES notation for [(6Z,8Z,11Z)-3-hydroxy-10,13-dimethylidenepentadeca-2,6,8,11,14-pentaen-2-yl]-dimethyl-[2-(methylamino)phenyl]azanium?
The canonical SMILES for [(6Z,8Z,11Z)-3-hydroxy-10,13-dimethylidenepentadeca-2,6,8,11,14-pentaen-2-yl]-dimethyl-[2-(methylamino)phenyl]azanium is C=CC(=C)/C=C\C(=C)/C=C\C=C/CCC(O)=C(C)[N+](C)(C)c1ccccc1NC.
What is the InChIKey of [(6Z,8Z,11Z)-3-hydroxy-10,13-dimethylidenepentadeca-2,6,8,11,14-pentaen-2-yl]-dimethyl-[2-(methylamino)phenyl]azanium?
The InChIKey is KWYKRYGKFZQNQM-FXKNCCNESA-O. The full InChI is InChI=1S/C26H34N2O/c1-8-21(2)19-20-22(3)15-11-9-10-12-18-26(29)23(4)28(6,7)25-17-14-13-16-24(25)27-5/h8-11,13-17,19-20,27H,1-3,12,18H2,4-7H3/p+1/b10-9-,15-11-,20-19-,26-23?.
What are the key properties of [(6Z,8Z,11Z)-3-hydroxy-10,13-dimethylidenepentadeca-2,6,8,11,14-pentaen-2-yl]-dimethyl-[2-(methylamino)phenyl]azanium?
[(6Z,8Z,11Z)-3-hydroxy-10,13-dimethylidenepentadeca-2,6,8,11,14-pentaen-2-yl]-dimethyl-[2-(methylamino)phenyl]azanium has a molecular weight of 391.58 g/mol, XLogP of 6.83, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z,8Z,11Z)-3-hydroxy-10,13-dimethylidenepentadeca-2,6,8,11,14-pentaen-2-yl]-dimethyl-[2-(methylamino)phenyl]azanium is sourced from PubChem (CID 174141366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).