N-(decylsulfanylmethyl)-2-methylnonan-2-amine chloride

C21H45ClNS- — CID 21147651

IUPACN-(decylsulfanylmethyl)-2-methylnonan-2-amine chloride
SMILESCCCCCCCCCCSCNC(C)(C)CCCCCCC.[Cl-]
InChIInChI=1S/C21H45NS.ClH/c1-5-7-9-11-12-13-15-17-19-23-20-22-21(3,4)18-16-14-10-8-6-2;/h22H,5-20H2,1-4H3;1H/p-1
InChIKeyGHQMPMJZENYAIG-UHFFFAOYSA-M
MW379.12 g/mol
LogP4.55
Rot. Bonds18

About N-(decylsulfanylmethyl)-2-methylnonan-2-amine chloride

N-(decylsulfanylmethyl)-2-methylnonan-2-amine chloride (PubChem CID 21147651) has the molecular formula C21H45ClNS- and a molecular weight of 379.12 g/mol. Its IUPAC name is N-(decylsulfanylmethyl)-2-methylnonan-2-amine chloride.

Molecular Properties

Compound NameN-(decylsulfanylmethyl)-2-methylnonan-2-amine chloride
PubChem CID21147651
Molecular FormulaC21H45ClNS-
Molecular Weight379.12 g/mol
Exact Mass378.30
IUPAC NameN-(decylsulfanylmethyl)-2-methylnonan-2-amine chloride
SMILESCCCCCCCCCCSCNC(C)(C)CCCCCCC.[Cl-]
InChIInChI=1S/C21H45NS.ClH/c1-5-7-9-11-12-13-15-17-19-23-20-22-21(3,4)18-16-14-10-8-6-2;/h22H,5-20H2,1-4H3;1H/p-1
InChIKeyGHQMPMJZENYAIG-UHFFFAOYSA-M
XLogP4.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.12
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-methyloctan-2-amine
CID 123477104
1,2-bis(2-methylundecan-2-yl)hydrazine
CID 151976473
1-hexylsulfanyltetradecane
CID 87077491
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyloctadecane
CID 21424485
1-tetracosylsulfanyloctacosane
CID 87077758
1-tetracosylsulfanyltetracosane
CID 14647813

Frequently Asked Questions

What is the IUPAC name of N-(decylsulfanylmethyl)-2-methylnonan-2-amine chloride?
The IUPAC name of N-(decylsulfanylmethyl)-2-methylnonan-2-amine chloride (CID 21147651) is N-(decylsulfanylmethyl)-2-methylnonan-2-amine chloride.
What is the SMILES notation for N-(decylsulfanylmethyl)-2-methylnonan-2-amine chloride?
The canonical SMILES for N-(decylsulfanylmethyl)-2-methylnonan-2-amine chloride is CCCCCCCCCCSCNC(C)(C)CCCCCCC.[Cl-].
What is the InChIKey of N-(decylsulfanylmethyl)-2-methylnonan-2-amine chloride?
The InChIKey is GHQMPMJZENYAIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H45NS.ClH/c1-5-7-9-11-12-13-15-17-19-23-20-22-21(3,4)18-16-14-10-8-6-2;/h22H,5-20H2,1-4H3;1H/p-1.
What are the key properties of N-(decylsulfanylmethyl)-2-methylnonan-2-amine chloride?
N-(decylsulfanylmethyl)-2-methylnonan-2-amine chloride has a molecular weight of 379.12 g/mol, XLogP of 4.55, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(decylsulfanylmethyl)-2-methylnonan-2-amine chloride is sourced from PubChem (CID 21147651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).