2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium perchlorate

C21H24ClNO5 — CID 158630130

IUPAC2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium perchlorate
SMILESCC1=CC(=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C=C(C)O1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H24NO.ClHO4/c1-15-13-17(14-16(2)23-15)9-8-12-20-21(3,4)18-10-6-7-11-19(18)22(20)5;2-1(3,4)5/h6-14H,1-5H3;(H,2,3,4,5)/q+1;/p-1/b12-8+;
InChIKeyHZBXVPNBVQNROO-MXZHIVQLSA-M
MW405.88 g/mol
LogP0.26
Rot. Bonds2

About 2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium perchlorate

2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium perchlorate (PubChem CID 158630130) has the molecular formula C21H24ClNO5 and a molecular weight of 405.88 g/mol. Its IUPAC name is 2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium perchlorate.

Molecular Properties

Compound Name2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium perchlorate
PubChem CID158630130
Molecular FormulaC21H24ClNO5
Molecular Weight405.88 g/mol
Exact Mass405.13
IUPAC Name2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium perchlorate
SMILESCC1=CC(=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C=C(C)O1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H24NO.ClHO4/c1-15-13-17(14-16(2)23-15)9-8-12-20-21(3,4)18-10-6-7-11-19(18)22(20)5;2-1(3,4)5/h6-14H,1-5H3;(H,2,3,4,5)/q+1;/p-1/b12-8+;
InChIKeyHZBXVPNBVQNROO-MXZHIVQLSA-M
XLogP0.26
TPSA104.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3,3-trimethyl-2-[(E)-3-methylbut-1-enyl]indol-1-ium
CID 147182916
methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide
CID 160920219
(2Z)-1,3,3-trimethyl-2-[(2E,4Z)-2-phenyl-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole perchlorate
CID 123134820
2-[3-[4,6-bis(4-bromophenyl)pyran-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium
CID 5063011
1,3,3-trimethyl-2-(2-methylsulfanylethenyl)indol-1-ium
CID 71396886
1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride
CID 73182634
1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole perchlorate
CID 73437227
4-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-methylbutan-1-amine
CID 138706340
2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium
CID 10150699
2-ethyl-1,3,3-trimethylindol-1-ium perchlorate
CID 10613301
2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol
CID 6012065
bis(4-methylphenyl)-bis(4-phenylphenyl)boranuide;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
CID 10010821

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium perchlorate?
The IUPAC name of 2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium perchlorate (CID 158630130) is 2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium perchlorate.
What is the SMILES notation for 2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium perchlorate?
The canonical SMILES for 2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium perchlorate is CC1=CC(=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C=C(C)O1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium perchlorate?
The InChIKey is HZBXVPNBVQNROO-MXZHIVQLSA-M. The full InChI is InChI=1S/C21H24NO.ClHO4/c1-15-13-17(14-16(2)23-15)9-8-12-20-21(3,4)18-10-6-7-11-19(18)22(20)5;2-1(3,4)5/h6-14H,1-5H3;(H,2,3,4,5)/q+1;/p-1/b12-8+;.
What are the key properties of 2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium perchlorate?
2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium perchlorate has a molecular weight of 405.88 g/mol, XLogP of 0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium perchlorate is sourced from PubChem (CID 158630130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).