(3Z)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

C23H23N2O+ — CID 2480411

IUPAC(3Z)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C\C(=O)C[n+]2ccc3ccccc3c2)C(C)(C)c2ccccc21
InChIInChI=1S/C23H23N2O/c1-23(2)20-10-6-7-11-21(20)24(3)22(23)14-19(26)16-25-13-12-17-8-4-5-9-18(17)15-25/h4-15H,16H2,1-3H3/q+1/b22-14-
InChIKeyNHPRPVRUYWTIHO-HMAPJEAMSA-N
MW343.45 g/mol
LogP4.01
Rot. Bonds3

About (3Z)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

(3Z)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 2480411) has the molecular formula C23H23N2O+ and a molecular weight of 343.45 g/mol. Its IUPAC name is (3Z)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(3Z)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
PubChem CID2480411
Molecular FormulaC23H23N2O+
Molecular Weight343.45 g/mol
Exact Mass343.18
IUPAC Name(3Z)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C\C(=O)C[n+]2ccc3ccccc3c2)C(C)(C)c2ccccc21
InChIInChI=1S/C23H23N2O/c1-23(2)20-10-6-7-11-21(20)24(3)22(23)14-19(26)16-25-13-12-17-8-4-5-9-18(17)15-25/h4-15H,16H2,1-3H3/q+1/b22-14-
InChIKeyNHPRPVRUYWTIHO-HMAPJEAMSA-N
XLogP4.01
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The IUPAC name of (3Z)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 2480411) is (3Z)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.
What is the SMILES notation for (3Z)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The canonical SMILES for (3Z)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is CN1/C(=C\C(=O)C[n+]2ccc3ccccc3c2)C(C)(C)c2ccccc21.
What is the InChIKey of (3Z)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The InChIKey is NHPRPVRUYWTIHO-HMAPJEAMSA-N. The full InChI is InChI=1S/C23H23N2O/c1-23(2)20-10-6-7-11-21(20)24(3)22(23)14-19(26)16-25-13-12-17-8-4-5-9-18(17)15-25/h4-15H,16H2,1-3H3/q+1/b22-14-.
What are the key properties of (3Z)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
(3Z)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one has a molecular weight of 343.45 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 2480411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).