6-[(2E)-2-[(E)-3-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)prop-2-enylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol

C34H43N2O+ — CID 58165778

IUPAC6-[(2E)-2-[(E)-3-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)prop-2-enylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol
SMILESCC1(C)C(/C=C/C=C2/N3CCCc4cccc(c43)C2(C)CCCCCCO)=[N+]2CCCc3cccc1c32
InChIInChI=1S/C34H43N2O/c1-33(2)27-17-8-13-25-15-11-22-35(31(25)27)29(33)19-10-20-30-34(3,21-6-4-5-7-24-37)28-18-9-14-26-16-12-23-36(30)32(26)28/h8-10,13-14,17-20,37H,4-7,11-12,15-16,21-24H2,1-3H3/q+1
InChIKeyLOERGEDHNMAUCV-UHFFFAOYSA-N
MW495.73 g/mol
LogP7.12
Rot. Bonds8

About 6-[(2E)-2-[(E)-3-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)prop-2-enylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol

6-[(2E)-2-[(E)-3-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)prop-2-enylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol (PubChem CID 58165778) has the molecular formula C34H43N2O+ and a molecular weight of 495.73 g/mol. Its IUPAC name is 6-[(2E)-2-[(E)-3-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)prop-2-enylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol.

Molecular Properties

Compound Name6-[(2E)-2-[(E)-3-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)prop-2-enylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol
PubChem CID58165778
Molecular FormulaC34H43N2O+
Molecular Weight495.73 g/mol
Exact Mass495.34
IUPAC Name6-[(2E)-2-[(E)-3-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)prop-2-enylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol
SMILESCC1(C)C(/C=C/C=C2/N3CCCc4cccc(c43)C2(C)CCCCCCO)=[N+]2CCCc3cccc1c32
InChIInChI=1S/C34H43N2O/c1-33(2)27-17-8-13-25-15-11-22-35(31(25)27)29(33)19-10-20-30-34(3,21-6-4-5-7-24-37)28-18-9-14-26-16-12-23-36(30)32(26)28/h8-10,13-14,17-20,37H,4-7,11-12,15-16,21-24H2,1-3H3/q+1
InChIKeyLOERGEDHNMAUCV-UHFFFAOYSA-N
XLogP7.12
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.73
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-[2-[3-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)prop-2-enylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol
CID 76691164
(2,5-dioxopyrrolidin-1-yl) 6-[2-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)penta-2,4-dienylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoate
CID 76691178
6-(2,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl)hexan-1-ol
CID 58165758
6-(2,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl)hexan-1-ol chloride
CID 157401014
disodium;2-[3-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate
CID 76691162
6-[3-methyl-2-[(1E,3E,5E)-5-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl]hexanoic acid
CID 88955430
2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene-5-sulfonate
CID 58165759
6-[10-[5-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1(12),5,7-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexan-1-ol
CID 123790662
2-[3-[3-[9-[2-(6-chlorohexoxy)ethoxy]-6-oxononyl]-3-methyl-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate
CID 76691163
(2,5-dioxopyrrolidin-1-yl) 6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexanoate
CID 87244762
(3R)-3-ethyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 134968441
3-methyl-3-phenacyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 122385423

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[(E)-3-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)prop-2-enylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol?
The IUPAC name of 6-[(2E)-2-[(E)-3-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)prop-2-enylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol (CID 58165778) is 6-[(2E)-2-[(E)-3-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)prop-2-enylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol.
What is the SMILES notation for 6-[(2E)-2-[(E)-3-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)prop-2-enylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol?
The canonical SMILES for 6-[(2E)-2-[(E)-3-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)prop-2-enylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol is CC1(C)C(/C=C/C=C2/N3CCCc4cccc(c43)C2(C)CCCCCCO)=[N+]2CCCc3cccc1c32.
What is the InChIKey of 6-[(2E)-2-[(E)-3-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)prop-2-enylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol?
The InChIKey is LOERGEDHNMAUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N2O/c1-33(2)27-17-8-13-25-15-11-22-35(31(25)27)29(33)19-10-20-30-34(3,21-6-4-5-7-24-37)28-18-9-14-26-16-12-23-36(30)32(26)28/h8-10,13-14,17-20,37H,4-7,11-12,15-16,21-24H2,1-3H3/q+1.
What are the key properties of 6-[(2E)-2-[(E)-3-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)prop-2-enylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol?
6-[(2E)-2-[(E)-3-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)prop-2-enylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol has a molecular weight of 495.73 g/mol, XLogP of 7.12, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-[(E)-3-(3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl)prop-2-enylidene]-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexan-1-ol is sourced from PubChem (CID 58165778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).