3-[(2E)-2-[(E)-3-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propan-1-ol

C29H37N2O2+ — CID 18335486

IUPAC3-[(2E)-2-[(E)-3-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propan-1-ol
SMILESCC1(C)C(/C=C/C=C2/N(CCCO)c3ccccc3C2(C)C)=[N+](CCCO)c2ccccc21
InChIInChI=1S/C29H37N2O2/c1-28(2)22-12-5-7-14-24(22)30(18-10-20-32)26(28)16-9-17-27-29(3,4)23-13-6-8-15-25(23)31(27)19-11-21-33/h5-9,12-17,32-33H,10-11,18-21H2,1-4H3/q+1
InChIKeyRABDLLNSNYDNIC-UHFFFAOYSA-N
MW445.63 g/mol
LogP5.07
Rot. Bonds8

About 3-[(2E)-2-[(E)-3-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propan-1-ol

3-[(2E)-2-[(E)-3-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propan-1-ol (PubChem CID 18335486) has the molecular formula C29H37N2O2+ and a molecular weight of 445.63 g/mol. Its IUPAC name is 3-[(2E)-2-[(E)-3-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(2E)-2-[(E)-3-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propan-1-ol
PubChem CID18335486
Molecular FormulaC29H37N2O2+
Molecular Weight445.63 g/mol
Exact Mass445.28
IUPAC Name3-[(2E)-2-[(E)-3-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propan-1-ol
SMILESCC1(C)C(/C=C/C=C2/N(CCCO)c3ccccc3C2(C)C)=[N+](CCCO)c2ccccc21
InChIInChI=1S/C29H37N2O2/c1-28(2)22-12-5-7-14-24(22)30(18-10-20-32)26(28)16-9-17-27-29(3,4)23-13-6-8-15-25(23)31(27)19-11-21-33/h5-9,12-17,32-33H,10-11,18-21H2,1-4H3/q+1
InChIKeyRABDLLNSNYDNIC-UHFFFAOYSA-N
XLogP5.07
TPSA46.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.63
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(E)-3-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propan-1-ol?
The IUPAC name of 3-[(2E)-2-[(E)-3-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propan-1-ol (CID 18335486) is 3-[(2E)-2-[(E)-3-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[(2E)-2-[(E)-3-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propan-1-ol?
The canonical SMILES for 3-[(2E)-2-[(E)-3-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propan-1-ol is CC1(C)C(/C=C/C=C2/N(CCCO)c3ccccc3C2(C)C)=[N+](CCCO)c2ccccc21.
What is the InChIKey of 3-[(2E)-2-[(E)-3-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propan-1-ol?
The InChIKey is RABDLLNSNYDNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N2O2/c1-28(2)22-12-5-7-14-24(22)30(18-10-20-32)26(28)16-9-17-27-29(3,4)23-13-6-8-15-25(23)31(27)19-11-21-33/h5-9,12-17,32-33H,10-11,18-21H2,1-4H3/q+1.
What are the key properties of 3-[(2E)-2-[(E)-3-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propan-1-ol?
3-[(2E)-2-[(E)-3-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propan-1-ol has a molecular weight of 445.63 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(E)-3-[1-(3-hydroxypropyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propan-1-ol is sourced from PubChem (CID 18335486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).