4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-en-1-ol

C30H37N2O+ — CID 57351960

IUPAC4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-en-1-ol
SMILESCN1C(=CC=C(C=CC2=[N+](C)c3ccccc3C2(C)C)CCCO)C(C)(C)c2ccccc21
InChIInChI=1S/C30H37N2O/c1-29(2)23-13-7-9-15-25(23)31(5)27(29)19-17-22(12-11-21-33)18-20-28-30(3,4)24-14-8-10-16-26(24)32(28)6/h7-10,13-20,33H,11-12,21H2,1-6H3/q+1
InChIKeyNPAAZGYPFMYJRB-UHFFFAOYSA-N
MW441.64 g/mol
LogP6.26
Rot. Bonds6

About 4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-en-1-ol

4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-en-1-ol (PubChem CID 57351960) has the molecular formula C30H37N2O+ and a molecular weight of 441.64 g/mol. Its IUPAC name is 4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-en-1-ol.

Molecular Properties

Compound Name4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-en-1-ol
PubChem CID57351960
Molecular FormulaC30H37N2O+
Molecular Weight441.64 g/mol
Exact Mass441.29
IUPAC Name4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-en-1-ol
SMILESCN1C(=CC=C(C=CC2=[N+](C)c3ccccc3C2(C)C)CCCO)C(C)(C)c2ccccc21
InChIInChI=1S/C30H37N2O/c1-29(2)23-13-7-9-15-25(23)31(5)27(29)19-17-22(12-11-21-33)18-20-28-30(3,4)24-14-8-10-16-26(24)32(28)6/h7-10,13-20,33H,11-12,21H2,1-6H3/q+1
InChIKeyNPAAZGYPFMYJRB-UHFFFAOYSA-N
XLogP6.26
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.64
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-fluoro-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole
CID 123315437
(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-5-methyl-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole
CID 58741766
CID 160840265
CID 160840265
methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide
CID 160920219
(E,6E)-4-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hex-4-en-1-ol tetrafluoroborate
CID 66523814
1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride
CID 73182634
2-[3-[5,5-dimethyl-3-[4-(1,3,3-trimethylindol-1-ium-2-yl)but-3-en-2-ylidene]cyclohexen-1-yl]but-2-enylidene]-1,3,3-trimethylindole perchlorate
CID 71430739
[2-[(E,4Z)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoyl]phenyl] acetate
CID 45155773
(E,6E)-4-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethylindol-2-ylidene)hex-4-en-1-amine
CID 122534708
2-[(2E)-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-3-yl]ethanol
CID 171393638
1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole perchlorate
CID 73437227
N-acetyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]acetamide
CID 136608942

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-en-1-ol?
The IUPAC name of 4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-en-1-ol (CID 57351960) is 4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-en-1-ol.
What is the SMILES notation for 4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-en-1-ol?
The canonical SMILES for 4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-en-1-ol is CN1C(=CC=C(C=CC2=[N+](C)c3ccccc3C2(C)C)CCCO)C(C)(C)c2ccccc21.
What is the InChIKey of 4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-en-1-ol?
The InChIKey is NPAAZGYPFMYJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N2O/c1-29(2)23-13-7-9-15-25(23)31(5)27(29)19-17-22(12-11-21-33)18-20-28-30(3,4)24-14-8-10-16-26(24)32(28)6/h7-10,13-20,33H,11-12,21H2,1-6H3/q+1.
What are the key properties of 4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-en-1-ol?
4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-en-1-ol has a molecular weight of 441.64 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-en-1-ol is sourced from PubChem (CID 57351960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).