N-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl-1,3-thiazol-3-ium-2-amine

C17H20N3S+ — CID 6955401

IUPACN-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl-1,3-thiazol-3-ium-2-amine
SMILESc1ccc2c(c1)CC1(CCCCC1)N=C2Nc1[nH+]ccs1
InChIInChI=1S/C17H19N3S/c1-4-8-17(9-5-1)12-13-6-2-3-7-14(13)15(20-17)19-16-18-10-11-21-16/h2-3,6-7,10-11H,1,4-5,8-9,12H2,(H,18,19,20)/p+1
InChIKeyNWLJQQGNXABGBO-UHFFFAOYSA-O
MW298.44 g/mol
LogP3.68
Rot. Bonds1

About N-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl-1,3-thiazol-3-ium-2-amine

N-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl-1,3-thiazol-3-ium-2-amine (PubChem CID 6955401) has the molecular formula C17H20N3S+ and a molecular weight of 298.44 g/mol. Its IUPAC name is N-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl-1,3-thiazol-3-ium-2-amine.

Molecular Properties

Compound NameN-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl-1,3-thiazol-3-ium-2-amine
PubChem CID6955401
Molecular FormulaC17H20N3S+
Molecular Weight298.44 g/mol
Exact Mass298.14
IUPAC NameN-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl-1,3-thiazol-3-ium-2-amine
SMILESc1ccc2c(c1)CC1(CCCCC1)N=C2Nc1[nH+]ccs1
InChIInChI=1S/C17H19N3S/c1-4-8-17(9-5-1)12-13-6-2-3-7-14(13)15(20-17)19-16-18-10-11-21-16/h2-3,6-7,10-11H,1,4-5,8-9,12H2,(H,18,19,20)/p+1
InChIKeyNWLJQQGNXABGBO-UHFFFAOYSA-O
XLogP3.68
TPSA38.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl-1,3-thiazol-3-ium-2-amine?
The IUPAC name of N-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl-1,3-thiazol-3-ium-2-amine (CID 6955401) is N-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl-1,3-thiazol-3-ium-2-amine.
What is the SMILES notation for N-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl-1,3-thiazol-3-ium-2-amine?
The canonical SMILES for N-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl-1,3-thiazol-3-ium-2-amine is c1ccc2c(c1)CC1(CCCCC1)N=C2Nc1[nH+]ccs1.
What is the InChIKey of N-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl-1,3-thiazol-3-ium-2-amine?
The InChIKey is NWLJQQGNXABGBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N3S/c1-4-8-17(9-5-1)12-13-6-2-3-7-14(13)15(20-17)19-16-18-10-11-21-16/h2-3,6-7,10-11H,1,4-5,8-9,12H2,(H,18,19,20)/p+1.
What are the key properties of N-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl-1,3-thiazol-3-ium-2-amine?
N-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl-1,3-thiazol-3-ium-2-amine has a molecular weight of 298.44 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-yl-1,3-thiazol-3-ium-2-amine is sourced from PubChem (CID 6955401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).