lithium (Z)-[2-hydroxyethyl-(1-phenylcyclopentyl)amino]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate

C21H24LiNO2 — CID 23691356

IUPAClithium (Z)-[2-hydroxyethyl-(1-phenylcyclopentyl)amino]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate
SMILESC=c1cccc/c1=C(/[O-])N(CCO)C1(c2ccccc2)CCCC1.[Li+]
InChIInChI=1S/C21H25NO2.Li/c1-17-9-5-6-12-19(17)20(24)22(15-16-23)21(13-7-8-14-21)18-10-3-2-4-11-18;/h2-6,9-12,23-24H,1,7-8,13-16H2;/q;+1/p-1/b20-19-;
InChIKeyKLUIVGNCCVBYSJ-BLTQDSCZSA-M
MW329.37 g/mol
LogP-1.71
Rot. Bonds5

About lithium (Z)-[2-hydroxyethyl-(1-phenylcyclopentyl)amino]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate

lithium (Z)-[2-hydroxyethyl-(1-phenylcyclopentyl)amino]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate (PubChem CID 23691356) has the molecular formula C21H24LiNO2 and a molecular weight of 329.37 g/mol. Its IUPAC name is lithium (Z)-[2-hydroxyethyl-(1-phenylcyclopentyl)amino]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate.

Molecular Properties

Compound Namelithium (Z)-[2-hydroxyethyl-(1-phenylcyclopentyl)amino]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate
PubChem CID23691356
Molecular FormulaC21H24LiNO2
Molecular Weight329.37 g/mol
Exact Mass329.20
IUPAC Namelithium (Z)-[2-hydroxyethyl-(1-phenylcyclopentyl)amino]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate
SMILESC=c1cccc/c1=C(/[O-])N(CCO)C1(c2ccccc2)CCCC1.[Li+]
InChIInChI=1S/C21H25NO2.Li/c1-17-9-5-6-12-19(17)20(24)22(15-16-23)21(13-7-8-14-21)18-10-3-2-4-11-18;/h2-6,9-12,23-24H,1,7-8,13-16H2;/q;+1/p-1/b20-19-;
InChIKeyKLUIVGNCCVBYSJ-BLTQDSCZSA-M
XLogP-1.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 5-1.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of lithium (Z)-[2-hydroxyethyl-(1-phenylcyclopentyl)amino]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate?
The IUPAC name of lithium (Z)-[2-hydroxyethyl-(1-phenylcyclopentyl)amino]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate (CID 23691356) is lithium (Z)-[2-hydroxyethyl-(1-phenylcyclopentyl)amino]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate.
What is the SMILES notation for lithium (Z)-[2-hydroxyethyl-(1-phenylcyclopentyl)amino]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate?
The canonical SMILES for lithium (Z)-[2-hydroxyethyl-(1-phenylcyclopentyl)amino]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate is C=c1cccc/c1=C(/[O-])N(CCO)C1(c2ccccc2)CCCC1.[Li+].
What is the InChIKey of lithium (Z)-[2-hydroxyethyl-(1-phenylcyclopentyl)amino]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate?
The InChIKey is KLUIVGNCCVBYSJ-BLTQDSCZSA-M. The full InChI is InChI=1S/C21H25NO2.Li/c1-17-9-5-6-12-19(17)20(24)22(15-16-23)21(13-7-8-14-21)18-10-3-2-4-11-18;/h2-6,9-12,23-24H,1,7-8,13-16H2;/q;+1/p-1/b20-19-;.
What are the key properties of lithium (Z)-[2-hydroxyethyl-(1-phenylcyclopentyl)amino]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate?
lithium (Z)-[2-hydroxyethyl-(1-phenylcyclopentyl)amino]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate has a molecular weight of 329.37 g/mol, XLogP of -1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (Z)-[2-hydroxyethyl-(1-phenylcyclopentyl)amino]-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methanolate is sourced from PubChem (CID 23691356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).