N,N-dimethyl-4-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium-2-yl)aniline iodide

C17H23IN2S — CID 30516

IUPACN,N-dimethyl-4-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium-2-yl)aniline iodide
SMILESCN(C)c1ccc(-c2sc3c([n+]2C)CCCCC3)cc1.[I-]
InChIInChI=1S/C17H23N2S.HI/c1-18(2)14-11-9-13(10-12-14)17-19(3)15-7-5-4-6-8-16(15)20-17;/h9-12H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyUIZJMJHHYOOWAE-UHFFFAOYSA-M
MW414.36 g/mol
LogP0.58
Rot. Bonds2

About N,N-dimethyl-4-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium-2-yl)aniline iodide

N,N-dimethyl-4-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium-2-yl)aniline iodide (PubChem CID 30516) has the molecular formula C17H23IN2S and a molecular weight of 414.36 g/mol. Its IUPAC name is N,N-dimethyl-4-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium-2-yl)aniline iodide.

Molecular Properties

Compound NameN,N-dimethyl-4-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium-2-yl)aniline iodide
PubChem CID30516
Molecular FormulaC17H23IN2S
Molecular Weight414.36 g/mol
Exact Mass414.06
IUPAC NameN,N-dimethyl-4-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium-2-yl)aniline iodide
SMILESCN(C)c1ccc(-c2sc3c([n+]2C)CCCCC3)cc1.[I-]
InChIInChI=1S/C17H23N2S.HI/c1-18(2)14-11-9-13(10-12-14)17-19(3)15-7-5-4-6-8-16(15)20-17;/h9-12H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyUIZJMJHHYOOWAE-UHFFFAOYSA-M
XLogP0.58
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium-2-yl)aniline iodide?
The IUPAC name of N,N-dimethyl-4-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium-2-yl)aniline iodide (CID 30516) is N,N-dimethyl-4-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium-2-yl)aniline iodide.
What is the SMILES notation for N,N-dimethyl-4-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium-2-yl)aniline iodide?
The canonical SMILES for N,N-dimethyl-4-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium-2-yl)aniline iodide is CN(C)c1ccc(-c2sc3c([n+]2C)CCCCC3)cc1.[I-].
What is the InChIKey of N,N-dimethyl-4-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium-2-yl)aniline iodide?
The InChIKey is UIZJMJHHYOOWAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H23N2S.HI/c1-18(2)14-11-9-13(10-12-14)17-19(3)15-7-5-4-6-8-16(15)20-17;/h9-12H,4-8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of N,N-dimethyl-4-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium-2-yl)aniline iodide?
N,N-dimethyl-4-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium-2-yl)aniline iodide has a molecular weight of 414.36 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium-2-yl)aniline iodide is sourced from PubChem (CID 30516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).