(E)-N-[(2-chloro-1-benzothiophen-4-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride

C19H23Cl2NS — CID 45262810

IUPAC(E)-N-[(2-chloro-1-benzothiophen-4-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride
SMILESCN(C/C=C/C#CC(C)(C)C)Cc1cccc2sc(Cl)cc12.Cl
InChIInChI=1S/C19H22ClNS.ClH/c1-19(2,3)11-6-5-7-12-21(4)14-15-9-8-10-17-16(15)13-18(20)22-17;/h5,7-10,13H,12,14H2,1-4H3;1H/b7-5+;
InChIKeyUUQRQDIKJTVHOS-GZOLSCHFSA-N
MW368.37 g/mol
LogP6.01
Rot. Bonds4

About (E)-N-[(2-chloro-1-benzothiophen-4-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride

(E)-N-[(2-chloro-1-benzothiophen-4-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride (PubChem CID 45262810) has the molecular formula C19H23Cl2NS and a molecular weight of 368.37 g/mol. Its IUPAC name is (E)-N-[(2-chloro-1-benzothiophen-4-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride.

Molecular Properties

Compound Name(E)-N-[(2-chloro-1-benzothiophen-4-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride
PubChem CID45262810
Molecular FormulaC19H23Cl2NS
Molecular Weight368.37 g/mol
Exact Mass367.09
IUPAC Name(E)-N-[(2-chloro-1-benzothiophen-4-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride
SMILESCN(C/C=C/C#CC(C)(C)C)Cc1cccc2sc(Cl)cc12.Cl
InChIInChI=1S/C19H22ClNS.ClH/c1-19(2,3)11-6-5-7-12-21(4)14-15-9-8-10-17-16(15)13-18(20)22-17;/h5,7-10,13H,12,14H2,1-4H3;1H/b7-5+;
InChIKeyUUQRQDIKJTVHOS-GZOLSCHFSA-N
XLogP6.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.37
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-chloro-1-benzothiophen-4-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride?
The IUPAC name of (E)-N-[(2-chloro-1-benzothiophen-4-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride (CID 45262810) is (E)-N-[(2-chloro-1-benzothiophen-4-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride.
What is the SMILES notation for (E)-N-[(2-chloro-1-benzothiophen-4-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride?
The canonical SMILES for (E)-N-[(2-chloro-1-benzothiophen-4-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride is CN(C/C=C/C#CC(C)(C)C)Cc1cccc2sc(Cl)cc12.Cl.
What is the InChIKey of (E)-N-[(2-chloro-1-benzothiophen-4-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride?
The InChIKey is UUQRQDIKJTVHOS-GZOLSCHFSA-N. The full InChI is InChI=1S/C19H22ClNS.ClH/c1-19(2,3)11-6-5-7-12-21(4)14-15-9-8-10-17-16(15)13-18(20)22-17;/h5,7-10,13H,12,14H2,1-4H3;1H/b7-5+;.
What are the key properties of (E)-N-[(2-chloro-1-benzothiophen-4-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride?
(E)-N-[(2-chloro-1-benzothiophen-4-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride has a molecular weight of 368.37 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-chloro-1-benzothiophen-4-yl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride is sourced from PubChem (CID 45262810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).