3-ethyl-5,6-dimethyl-13-[methyl(6-methylhept-6-enyl)amino]tridecane-4-thiol

C26H53NS — CID 170279854

IUPAC3-ethyl-5,6-dimethyl-13-[methyl(6-methylhept-6-enyl)amino]tridecane-4-thiol
SMILESC=C(C)CCCCCN(C)CCCCCCCC(C)C(C)C(S)C(CC)CC
InChIInChI=1S/C26H53NS/c1-8-25(9-2)26(28)24(6)23(5)19-15-11-10-12-16-20-27(7)21-17-13-14-18-22(3)4/h23-26,28H,3,8-21H2,1-2,4-7H3
InChIKeyOPCKJZKDTWEXJE-UHFFFAOYSA-N
MW411.78 g/mol
LogP8.40
Rot. Bonds19

About 3-ethyl-5,6-dimethyl-13-[methyl(6-methylhept-6-enyl)amino]tridecane-4-thiol

3-ethyl-5,6-dimethyl-13-[methyl(6-methylhept-6-enyl)amino]tridecane-4-thiol (PubChem CID 170279854) has the molecular formula C26H53NS and a molecular weight of 411.78 g/mol. Its IUPAC name is 3-ethyl-5,6-dimethyl-13-[methyl(6-methylhept-6-enyl)amino]tridecane-4-thiol.

Molecular Properties

Compound Name3-ethyl-5,6-dimethyl-13-[methyl(6-methylhept-6-enyl)amino]tridecane-4-thiol
PubChem CID170279854
Molecular FormulaC26H53NS
Molecular Weight411.78 g/mol
Exact Mass411.39
IUPAC Name3-ethyl-5,6-dimethyl-13-[methyl(6-methylhept-6-enyl)amino]tridecane-4-thiol
SMILESC=C(C)CCCCCN(C)CCCCCCCC(C)C(C)C(S)C(CC)CC
InChIInChI=1S/C26H53NS/c1-8-25(9-2)26(28)24(6)23(5)19-15-11-10-12-16-20-27(7)21-17-13-14-18-22(3)4/h23-26,28H,3,8-21H2,1-2,4-7H3
InChIKeyOPCKJZKDTWEXJE-UHFFFAOYSA-N
XLogP8.40
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.78
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3-Ethyl-3,5-dimethyl-2-methylidenehexyl)-dimethyl-(3-sulfanylpropyl)azanium
CID 135293649
(2,6-Dimethyl-3-methylidenecyclooctyl)-[(7-methyl-2-propylnonyl)amino]methanethiol
CID 138564200
Decane;9-[(10-ethenylidene-12-hexyl-11-methyloctadecyl)-propylamino]nonanethial
CID 145405536
ethane;9-methyl-N-(6-methylhept-6-enyl)-10-octyl-N-propyloctadecan-1-amine;nonane
CID 145405541
2-[methyl-[(Z)-3-nonylicos-11-enyl]amino]ethanethiol
CID 156417086
2-ethyl-4,6-dimethyl-N,N-dipropylhept-6-en-1-amine
CID 159472819
16-Hexyl-10-methyl-7,21-dimethylidene-18-octyl-1,15-dipropyl-azacyclooctacosane
CID 167036794
16-Butyl-15-methyl-5,23-dimethylidene-20-octyl-1-propyl-azacyclotriacontane
CID 167036827
16-Butyl-9,23-dimethylidene-12,20-dioctyl-15-pentyl-1-propyl-azacyclotriacontane
CID 167036833
18-Ethyl-7,27-dimethylidene-24-octyl-1,17-dipropyl-azacyclotetratriacontane
CID 167036906
16-Butyl-9,21-dimethylidene-20-octyl-15-pentyl-1-propyl-azacyclotriacontane
CID 167036935
7-butan-2-ylpentadecane;N-butyl-8-hexyl-N-(7-methyloct-7-enyl)hexadecan-1-amine
CID 168187990

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5,6-dimethyl-13-[methyl(6-methylhept-6-enyl)amino]tridecane-4-thiol?
The IUPAC name of 3-ethyl-5,6-dimethyl-13-[methyl(6-methylhept-6-enyl)amino]tridecane-4-thiol (CID 170279854) is 3-ethyl-5,6-dimethyl-13-[methyl(6-methylhept-6-enyl)amino]tridecane-4-thiol.
What is the SMILES notation for 3-ethyl-5,6-dimethyl-13-[methyl(6-methylhept-6-enyl)amino]tridecane-4-thiol?
The canonical SMILES for 3-ethyl-5,6-dimethyl-13-[methyl(6-methylhept-6-enyl)amino]tridecane-4-thiol is C=C(C)CCCCCN(C)CCCCCCCC(C)C(C)C(S)C(CC)CC.
What is the InChIKey of 3-ethyl-5,6-dimethyl-13-[methyl(6-methylhept-6-enyl)amino]tridecane-4-thiol?
The InChIKey is OPCKJZKDTWEXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53NS/c1-8-25(9-2)26(28)24(6)23(5)19-15-11-10-12-16-20-27(7)21-17-13-14-18-22(3)4/h23-26,28H,3,8-21H2,1-2,4-7H3.
What are the key properties of 3-ethyl-5,6-dimethyl-13-[methyl(6-methylhept-6-enyl)amino]tridecane-4-thiol?
3-ethyl-5,6-dimethyl-13-[methyl(6-methylhept-6-enyl)amino]tridecane-4-thiol has a molecular weight of 411.78 g/mol, XLogP of 8.40, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5,6-dimethyl-13-[methyl(6-methylhept-6-enyl)amino]tridecane-4-thiol is sourced from PubChem (CID 170279854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).