[6-(dimethylamino)-9-[(2Z,4Z,6Z)-5-methoxycarbonylocta-2,4,6-trien-4-yl]xanthen-3-ylidene]-dimethylazanium

C27H31N2O3+ — CID 145185763

IUPAC[6-(dimethylamino)-9-[(2Z,4Z,6Z)-5-methoxycarbonylocta-2,4,6-trien-4-yl]xanthen-3-ylidene]-dimethylazanium
SMILESC/C=C\C(C(=O)OC)=C(/C=C\C)c1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12
InChIInChI=1S/C27H31N2O3/c1-8-10-20(21(11-9-2)27(30)31-7)26-22-14-12-18(28(3)4)16-24(22)32-25-17-19(29(5)6)13-15-23(25)26/h8-17H,1-7H3/q+1/b10-8-,11-9-,21-20-
InChIKeyPBZWGLNINXFALM-XLPUFPSPSA-N
MW431.56 g/mol
LogP4.71
Rot. Bonds5

About [6-(dimethylamino)-9-[(2Z,4Z,6Z)-5-methoxycarbonylocta-2,4,6-trien-4-yl]xanthen-3-ylidene]-dimethylazanium

[6-(dimethylamino)-9-[(2Z,4Z,6Z)-5-methoxycarbonylocta-2,4,6-trien-4-yl]xanthen-3-ylidene]-dimethylazanium (PubChem CID 145185763) has the molecular formula C27H31N2O3+ and a molecular weight of 431.56 g/mol. Its IUPAC name is [6-(dimethylamino)-9-[(2Z,4Z,6Z)-5-methoxycarbonylocta-2,4,6-trien-4-yl]xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[6-(dimethylamino)-9-[(2Z,4Z,6Z)-5-methoxycarbonylocta-2,4,6-trien-4-yl]xanthen-3-ylidene]-dimethylazanium
PubChem CID145185763
Molecular FormulaC27H31N2O3+
Molecular Weight431.56 g/mol
Exact Mass431.23
IUPAC Name[6-(dimethylamino)-9-[(2Z,4Z,6Z)-5-methoxycarbonylocta-2,4,6-trien-4-yl]xanthen-3-ylidene]-dimethylazanium
SMILESC/C=C\C(C(=O)OC)=C(/C=C\C)c1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12
InChIInChI=1S/C27H31N2O3/c1-8-10-20(21(11-9-2)27(30)31-7)26-22-14-12-18(28(3)4)16-24(22)32-25-17-19(29(5)6)13-15-23(25)26/h8-17H,1-7H3/q+1/b10-8-,11-9-,21-20-
InChIKeyPBZWGLNINXFALM-XLPUFPSPSA-N
XLogP4.71
TPSA45.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(dimethylamino)-9-[(2Z,4Z,6Z)-5-methoxycarbonylocta-2,4,6-trien-4-yl]xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [6-(dimethylamino)-9-[(2Z,4Z,6Z)-5-methoxycarbonylocta-2,4,6-trien-4-yl]xanthen-3-ylidene]-dimethylazanium (CID 145185763) is [6-(dimethylamino)-9-[(2Z,4Z,6Z)-5-methoxycarbonylocta-2,4,6-trien-4-yl]xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [6-(dimethylamino)-9-[(2Z,4Z,6Z)-5-methoxycarbonylocta-2,4,6-trien-4-yl]xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [6-(dimethylamino)-9-[(2Z,4Z,6Z)-5-methoxycarbonylocta-2,4,6-trien-4-yl]xanthen-3-ylidene]-dimethylazanium is C/C=C\C(C(=O)OC)=C(/C=C\C)c1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12.
What is the InChIKey of [6-(dimethylamino)-9-[(2Z,4Z,6Z)-5-methoxycarbonylocta-2,4,6-trien-4-yl]xanthen-3-ylidene]-dimethylazanium?
The InChIKey is PBZWGLNINXFALM-XLPUFPSPSA-N. The full InChI is InChI=1S/C27H31N2O3/c1-8-10-20(21(11-9-2)27(30)31-7)26-22-14-12-18(28(3)4)16-24(22)32-25-17-19(29(5)6)13-15-23(25)26/h8-17H,1-7H3/q+1/b10-8-,11-9-,21-20-.
What are the key properties of [6-(dimethylamino)-9-[(2Z,4Z,6Z)-5-methoxycarbonylocta-2,4,6-trien-4-yl]xanthen-3-ylidene]-dimethylazanium?
[6-(dimethylamino)-9-[(2Z,4Z,6Z)-5-methoxycarbonylocta-2,4,6-trien-4-yl]xanthen-3-ylidene]-dimethylazanium has a molecular weight of 431.56 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-9-[(2Z,4Z,6Z)-5-methoxycarbonylocta-2,4,6-trien-4-yl]xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 145185763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).