2-aminoethyl N'-heptyl-N-octylcarbamimidothioate;dihydrobromide

C18H41Br2N3S — CID 12796258

IUPAC2-aminoethyl N'-heptyl-N-octylcarbamimidothioate;dihydrobromide
SMILESBr.Br.CCCCCCCCN/C(=N/CCCCCCC)SCCN
InChIInChI=1S/C18H39N3S.2BrH/c1-3-5-7-9-11-13-16-21-18(22-17-14-19)20-15-12-10-8-6-4-2;;/h3-17,19H2,1-2H3,(H,20,21);2*1H
InChIKeyVZGFXHAHCQYMCS-UHFFFAOYSA-N
MW491.42 g/mol
LogP6.11
Rot. Bonds15

About 2-aminoethyl N'-heptyl-N-octylcarbamimidothioate;dihydrobromide

2-aminoethyl N'-heptyl-N-octylcarbamimidothioate;dihydrobromide (PubChem CID 12796258) has the molecular formula C18H41Br2N3S and a molecular weight of 491.42 g/mol. Its IUPAC name is 2-aminoethyl N'-heptyl-N-octylcarbamimidothioate;dihydrobromide.

Molecular Properties

Compound Name2-aminoethyl N'-heptyl-N-octylcarbamimidothioate;dihydrobromide
PubChem CID12796258
Molecular FormulaC18H41Br2N3S
Molecular Weight491.42 g/mol
Exact Mass489.14
IUPAC Name2-aminoethyl N'-heptyl-N-octylcarbamimidothioate;dihydrobromide
SMILESBr.Br.CCCCCCCCN/C(=N/CCCCCCC)SCCN
InChIInChI=1S/C18H39N3S.2BrH/c1-3-5-7-9-11-13-16-21-18(22-17-14-19)20-15-12-10-8-6-4-2;;/h3-17,19H2,1-2H3,(H,20,21);2*1H
InChIKeyVZGFXHAHCQYMCS-UHFFFAOYSA-N
XLogP6.11
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.42
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl N'-heptyl-N-octylcarbamimidothioate;dihydrobromide?
The IUPAC name of 2-aminoethyl N'-heptyl-N-octylcarbamimidothioate;dihydrobromide (CID 12796258) is 2-aminoethyl N'-heptyl-N-octylcarbamimidothioate;dihydrobromide.
What is the SMILES notation for 2-aminoethyl N'-heptyl-N-octylcarbamimidothioate;dihydrobromide?
The canonical SMILES for 2-aminoethyl N'-heptyl-N-octylcarbamimidothioate;dihydrobromide is Br.Br.CCCCCCCCN/C(=N/CCCCCCC)SCCN.
What is the InChIKey of 2-aminoethyl N'-heptyl-N-octylcarbamimidothioate;dihydrobromide?
The InChIKey is VZGFXHAHCQYMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N3S.2BrH/c1-3-5-7-9-11-13-16-21-18(22-17-14-19)20-15-12-10-8-6-4-2;;/h3-17,19H2,1-2H3,(H,20,21);2*1H.
What are the key properties of 2-aminoethyl N'-heptyl-N-octylcarbamimidothioate;dihydrobromide?
2-aminoethyl N'-heptyl-N-octylcarbamimidothioate;dihydrobromide has a molecular weight of 491.42 g/mol, XLogP of 6.11, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl N'-heptyl-N-octylcarbamimidothioate;dihydrobromide is sourced from PubChem (CID 12796258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).