(3Z)-1-methyl-3-(4-methylchromen-2-ylidene)indol-1-ium perchlorate

C19H16ClNO5 — CID 45046440

IUPAC(3Z)-1-methyl-3-(4-methylchromen-2-ylidene)indol-1-ium perchlorate
SMILESCC1=C/C(=C2/C=[N+](C)c3ccccc32)Oc2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C19H16NO.ClHO4/c1-13-11-19(21-18-10-6-4-7-14(13)18)16-12-20(2)17-9-5-3-8-15(16)17;2-1(3,4)5/h3-12H,1-2H3;(H,2,3,4,5)/q+1;/p-1/b19-16+;
InChIKeyWVZWHUDZFIMMIC-PXMDEAMVSA-M
MW373.79 g/mol
LogP-0.50
Rot. Bonds

About (3Z)-1-methyl-3-(4-methylchromen-2-ylidene)indol-1-ium perchlorate

(3Z)-1-methyl-3-(4-methylchromen-2-ylidene)indol-1-ium perchlorate (PubChem CID 45046440) has the molecular formula C19H16ClNO5 and a molecular weight of 373.79 g/mol. Its IUPAC name is (3Z)-1-methyl-3-(4-methylchromen-2-ylidene)indol-1-ium perchlorate.

Molecular Properties

Compound Name(3Z)-1-methyl-3-(4-methylchromen-2-ylidene)indol-1-ium perchlorate
PubChem CID45046440
Molecular FormulaC19H16ClNO5
Molecular Weight373.79 g/mol
Exact Mass373.07
IUPAC Name(3Z)-1-methyl-3-(4-methylchromen-2-ylidene)indol-1-ium perchlorate
SMILESCC1=C/C(=C2/C=[N+](C)c3ccccc32)Oc2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C19H16NO.ClHO4/c1-13-11-19(21-18-10-6-4-7-14(13)18)16-12-20(2)17-9-5-3-8-15(16)17;2-1(3,4)5/h3-12H,1-2H3;(H,2,3,4,5)/q+1;/p-1/b19-16+;
InChIKeyWVZWHUDZFIMMIC-PXMDEAMVSA-M
XLogP-0.50
TPSA104.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.79
LogP ≤ 5-0.50
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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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-methyl-3-(4-methylchromen-2-ylidene)indol-1-ium perchlorate?
The IUPAC name of (3Z)-1-methyl-3-(4-methylchromen-2-ylidene)indol-1-ium perchlorate (CID 45046440) is (3Z)-1-methyl-3-(4-methylchromen-2-ylidene)indol-1-ium perchlorate.
What is the SMILES notation for (3Z)-1-methyl-3-(4-methylchromen-2-ylidene)indol-1-ium perchlorate?
The canonical SMILES for (3Z)-1-methyl-3-(4-methylchromen-2-ylidene)indol-1-ium perchlorate is CC1=C/C(=C2/C=[N+](C)c3ccccc32)Oc2ccccc21.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (3Z)-1-methyl-3-(4-methylchromen-2-ylidene)indol-1-ium perchlorate?
The InChIKey is WVZWHUDZFIMMIC-PXMDEAMVSA-M. The full InChI is InChI=1S/C19H16NO.ClHO4/c1-13-11-19(21-18-10-6-4-7-14(13)18)16-12-20(2)17-9-5-3-8-15(16)17;2-1(3,4)5/h3-12H,1-2H3;(H,2,3,4,5)/q+1;/p-1/b19-16+;.
What are the key properties of (3Z)-1-methyl-3-(4-methylchromen-2-ylidene)indol-1-ium perchlorate?
(3Z)-1-methyl-3-(4-methylchromen-2-ylidene)indol-1-ium perchlorate has a molecular weight of 373.79 g/mol, XLogP of -0.50, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-methyl-3-(4-methylchromen-2-ylidene)indol-1-ium perchlorate is sourced from PubChem (CID 45046440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).