3-hexyl-2-[(E)-(3-hexyl-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene)methyl]benzo[g][1,3]benzoxazol-3-ium

C40H47N2O+ — CID 58058255

IUPAC3-hexyl-2-[(E)-(3-hexyl-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene)methyl]benzo[g][1,3]benzoxazol-3-ium
SMILESC=CCC1(C)/C(=C\c2oc3c4ccccc4ccc3[n+]2CCCCCC)N(CCCCCC)c2ccc3ccccc3c21
InChIInChI=1S/C40H47N2O/c1-5-8-10-16-27-41-34-24-22-30-18-12-14-20-32(30)38(34)40(4,26-7-3)36(41)29-37-42(28-17-11-9-6-2)35-25-23-31-19-13-15-21-33(31)39(35)43-37/h7,12-15,18-25,29H,3,5-6,8-11,16-17,26-28H2,1-2,4H3/q+1
InChIKeyQJMHYUIJPGZCAK-UHFFFAOYSA-N
MW571.83 g/mol
LogP10.88
Rot. Bonds13

About 3-hexyl-2-[(E)-(3-hexyl-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene)methyl]benzo[g][1,3]benzoxazol-3-ium

3-hexyl-2-[(E)-(3-hexyl-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene)methyl]benzo[g][1,3]benzoxazol-3-ium (PubChem CID 58058255) has the molecular formula C40H47N2O+ and a molecular weight of 571.83 g/mol. Its IUPAC name is 3-hexyl-2-[(E)-(3-hexyl-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene)methyl]benzo[g][1,3]benzoxazol-3-ium.

Molecular Properties

Compound Name3-hexyl-2-[(E)-(3-hexyl-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene)methyl]benzo[g][1,3]benzoxazol-3-ium
PubChem CID58058255
Molecular FormulaC40H47N2O+
Molecular Weight571.83 g/mol
Exact Mass571.37
IUPAC Name3-hexyl-2-[(E)-(3-hexyl-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene)methyl]benzo[g][1,3]benzoxazol-3-ium
SMILESC=CCC1(C)/C(=C\c2oc3c4ccccc4ccc3[n+]2CCCCCC)N(CCCCCC)c2ccc3ccccc3c21
InChIInChI=1S/C40H47N2O/c1-5-8-10-16-27-41-34-24-22-30-18-12-14-20-32(30)38(34)40(4,26-7-3)36(41)29-37-42(28-17-11-9-6-2)35-25-23-31-19-13-15-21-33(31)39(35)43-37/h7,12-15,18-25,29H,3,5-6,8-11,16-17,26-28H2,1-2,4H3/q+1
InChIKeyQJMHYUIJPGZCAK-UHFFFAOYSA-N
XLogP10.88
TPSA20.26 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.83
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-hexyl-2-[(E)-(3-hexyl-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene)methyl]benzo[g][1,3]benzoxazol-3-ium with MolForge

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Related Compounds

2-[1-methyl-1-prop-2-enyl-2-[[3-(2-sulfoethyl)benzo[g][1,3]benzoxazol-3-ium-2-yl]methylidene]benzo[e]indol-3-yl]ethanesulfonic acid
CID 76681209
acetaldehyde;formaldehyde;(2Z)-3-hexyl-2-[(2E,4E,6E)-7-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indole
CID 144810967
(5Z)-5-[(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(Z)-(1,1-dimethyl-3-octylbenzo[e]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate
CID 59687361
3-[2-[3-[3-(3-cyclopentylpropyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid
CID 72526393
3-butyl-1,1-dimethyl-2-[3-(1-propylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 72646272
14,16-dibromo-12,18-dihexyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12,14,16,19(28),20,22,24,26-tetradecaene
CID 177471190
2-[(1S,2E)-1-methyl-2-[(2E,4E)-5-[1-methyl-1-prop-2-enyl-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-prop-2-enylbenzo[e]indol-3-yl]ethanesulfonic acid
CID 145488860
2-[(2Z)-1-methyl-2-[(2E,4E)-5-[1-methyl-1-prop-2-enyl-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-prop-2-enylbenzo[e]indol-3-yl]ethanesulfonic acid
CID 121355382
3-butyl-1,1-dimethyl-2-[(E,3Z)-3-(3,3,5-trimethyl-1-octylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium
CID 59898916
(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-octylbenzo[e]indole
CID 11331980
4-[2-[7-[1,1-dimethyl-3-[6-(octylamino)-6-oxohexyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 157246099
(2E)-1-[(E)-but-2-enyl]-3-(4-cyclopentylbutyl)-2-[(E)-3-[3-(4-cyclopentylbutyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole
CID 59006066

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-2-[(E)-(3-hexyl-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene)methyl]benzo[g][1,3]benzoxazol-3-ium?
The IUPAC name of 3-hexyl-2-[(E)-(3-hexyl-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene)methyl]benzo[g][1,3]benzoxazol-3-ium (CID 58058255) is 3-hexyl-2-[(E)-(3-hexyl-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene)methyl]benzo[g][1,3]benzoxazol-3-ium.
What is the SMILES notation for 3-hexyl-2-[(E)-(3-hexyl-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene)methyl]benzo[g][1,3]benzoxazol-3-ium?
The canonical SMILES for 3-hexyl-2-[(E)-(3-hexyl-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene)methyl]benzo[g][1,3]benzoxazol-3-ium is C=CCC1(C)/C(=C\c2oc3c4ccccc4ccc3[n+]2CCCCCC)N(CCCCCC)c2ccc3ccccc3c21.
What is the InChIKey of 3-hexyl-2-[(E)-(3-hexyl-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene)methyl]benzo[g][1,3]benzoxazol-3-ium?
The InChIKey is QJMHYUIJPGZCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N2O/c1-5-8-10-16-27-41-34-24-22-30-18-12-14-20-32(30)38(34)40(4,26-7-3)36(41)29-37-42(28-17-11-9-6-2)35-25-23-31-19-13-15-21-33(31)39(35)43-37/h7,12-15,18-25,29H,3,5-6,8-11,16-17,26-28H2,1-2,4H3/q+1.
What are the key properties of 3-hexyl-2-[(E)-(3-hexyl-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene)methyl]benzo[g][1,3]benzoxazol-3-ium?
3-hexyl-2-[(E)-(3-hexyl-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene)methyl]benzo[g][1,3]benzoxazol-3-ium has a molecular weight of 571.83 g/mol, XLogP of 10.88, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-2-[(E)-(3-hexyl-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene)methyl]benzo[g][1,3]benzoxazol-3-ium is sourced from PubChem (CID 58058255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).