1-azacycloicosa-1,3,5,7,9,11,13,15,17,19-decaene-9-carbonitrile;hydrochloride

C20H19ClN2 — CID 173271981

IUPAC1-azacycloicosa-1,3,5,7,9,11,13,15,17,19-decaene-9-carbonitrile;hydrochloride
SMILESCl.N#CC1=CC=CC=CC=CC=CC=C/N=C/C=CC=CC=C1
InChIInChI=1S/C20H18N2.ClH/c21-19-20-15-11-7-4-2-1-3-5-9-13-17-22-18-14-10-6-8-12-16-20;/h1-18H;1H/b2-1?,3-1?,4-2?,5-3?,7-4?,8-6?,9-5?,10-6?,11-7?,12-8?,13-9?,14-10?,15-11?,16-12?,17-13?,18-14?,20-15?,20-16?,22-17?,22-18+;
InChIKeyLRHKEXHBDJSJMS-WLNBIJQYSA-N
MW322.84 g/mol
LogP5.35
Rot. Bonds

About 1-azacycloicosa-1,3,5,7,9,11,13,15,17,19-decaene-9-carbonitrile;hydrochloride

1-azacycloicosa-1,3,5,7,9,11,13,15,17,19-decaene-9-carbonitrile;hydrochloride (PubChem CID 173271981) has the molecular formula C20H19ClN2 and a molecular weight of 322.84 g/mol. Its IUPAC name is 1-azacycloicosa-1,3,5,7,9,11,13,15,17,19-decaene-9-carbonitrile;hydrochloride.

Molecular Properties

Compound Name1-azacycloicosa-1,3,5,7,9,11,13,15,17,19-decaene-9-carbonitrile;hydrochloride
PubChem CID173271981
Molecular FormulaC20H19ClN2
Molecular Weight322.84 g/mol
Exact Mass322.12
IUPAC Name1-azacycloicosa-1,3,5,7,9,11,13,15,17,19-decaene-9-carbonitrile;hydrochloride
SMILESCl.N#CC1=CC=CC=CC=CC=CC=C/N=C/C=CC=CC=C1
InChIInChI=1S/C20H18N2.ClH/c21-19-20-15-11-7-4-2-1-3-5-9-13-17-22-18-14-10-6-8-12-16-20;/h1-18H;1H/b2-1?,3-1?,4-2?,5-3?,7-4?,8-6?,9-5?,10-6?,11-7?,12-8?,13-9?,14-10?,15-11?,16-12?,17-13?,18-14?,20-15?,20-16?,22-17?,22-18+;
InChIKeyLRHKEXHBDJSJMS-WLNBIJQYSA-N
XLogP5.35
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.84
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-azacycloicosa-1,3,5,7,9,11,13,15,17,19-decaene-9-carbonitrile;hydrochloride?
The IUPAC name of 1-azacycloicosa-1,3,5,7,9,11,13,15,17,19-decaene-9-carbonitrile;hydrochloride (CID 173271981) is 1-azacycloicosa-1,3,5,7,9,11,13,15,17,19-decaene-9-carbonitrile;hydrochloride.
What is the SMILES notation for 1-azacycloicosa-1,3,5,7,9,11,13,15,17,19-decaene-9-carbonitrile;hydrochloride?
The canonical SMILES for 1-azacycloicosa-1,3,5,7,9,11,13,15,17,19-decaene-9-carbonitrile;hydrochloride is Cl.N#CC1=CC=CC=CC=CC=CC=C/N=C/C=CC=CC=C1.
What is the InChIKey of 1-azacycloicosa-1,3,5,7,9,11,13,15,17,19-decaene-9-carbonitrile;hydrochloride?
The InChIKey is LRHKEXHBDJSJMS-WLNBIJQYSA-N. The full InChI is InChI=1S/C20H18N2.ClH/c21-19-20-15-11-7-4-2-1-3-5-9-13-17-22-18-14-10-6-8-12-16-20;/h1-18H;1H/b2-1?,3-1?,4-2?,5-3?,7-4?,8-6?,9-5?,10-6?,11-7?,12-8?,13-9?,14-10?,15-11?,16-12?,17-13?,18-14?,20-15?,20-16?,22-17?,22-18+;.
What are the key properties of 1-azacycloicosa-1,3,5,7,9,11,13,15,17,19-decaene-9-carbonitrile;hydrochloride?
1-azacycloicosa-1,3,5,7,9,11,13,15,17,19-decaene-9-carbonitrile;hydrochloride has a molecular weight of 322.84 g/mol, XLogP of 5.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azacycloicosa-1,3,5,7,9,11,13,15,17,19-decaene-9-carbonitrile;hydrochloride is sourced from PubChem (CID 173271981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).