N,N-diethyl-2-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3H-benzimidazol-1-ium-1-yl]ethanamine

C23H32N3S+ — CID 21696

IUPACN,N-diethyl-2-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3H-benzimidazol-1-ium-1-yl]ethanamine
SMILESCCN(CC)CC[n+]1c(Sc2ccc(CC(C)C)cc2)[nH]c2ccccc21
InChIInChI=1S/C23H31N3S/c1-5-25(6-2)15-16-26-22-10-8-7-9-21(22)24-23(26)27-20-13-11-19(12-14-20)17-18(3)4/h7-14,18H,5-6,15-17H2,1-4H3/p+1
InChIKeyJUSXHUJVFIMSSV-UHFFFAOYSA-O
MW382.60 g/mol
LogP5.15
Rot. Bonds9

About N,N-diethyl-2-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3H-benzimidazol-1-ium-1-yl]ethanamine

N,N-diethyl-2-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3H-benzimidazol-1-ium-1-yl]ethanamine (PubChem CID 21696) has the molecular formula C23H32N3S+ and a molecular weight of 382.60 g/mol. Its IUPAC name is N,N-diethyl-2-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3H-benzimidazol-1-ium-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3H-benzimidazol-1-ium-1-yl]ethanamine
PubChem CID21696
Molecular FormulaC23H32N3S+
Molecular Weight382.60 g/mol
Exact Mass382.23
IUPAC NameN,N-diethyl-2-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3H-benzimidazol-1-ium-1-yl]ethanamine
SMILESCCN(CC)CC[n+]1c(Sc2ccc(CC(C)C)cc2)[nH]c2ccccc21
InChIInChI=1S/C23H31N3S/c1-5-25(6-2)15-16-26-22-10-8-7-9-21(22)24-23(26)27-20-13-11-19(12-14-20)17-18(3)4/h7-14,18H,5-6,15-17H2,1-4H3/p+1
InChIKeyJUSXHUJVFIMSSV-UHFFFAOYSA-O
XLogP5.15
TPSA22.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.60
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-2-(2-methyl-3H-benzimidazol-1-ium-1-yl)ethanamine
CID 4579331
2-(2-propan-2-ylsulfanyl-3H-benzimidazol-1-ium-1-yl)ethanol
CID 3577289
N-ethyl-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 170239440
2-ethyl-3-(2-methylpropyl)-1H-benzimidazol-3-ium
CID 4746489
ethane;2-methylpropylbenzene
CID 162200929
1-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]propan-2-amine
CID 63819118
2-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-1H-benzimidazole
CID 709607
2-[4-(2-methylpropyl)phenyl]-1H-indole-3-carbonitrile
CID 93189767
2-(diethylamino)ethyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 135390819
[4-(2-methylpropyl)phenyl] thiohypofluorite
CID 143247529
[3-(2-methylpropyl)-1H-benzimidazol-3-ium-2-yl]methanol
CID 4066513
N,N'-diethyl-N-[2-[ethyl-[(2R)-1-phenylpropan-2-yl]amino]ethyl]-N'-[(2R)-1-phenylpropan-2-yl]ethane-1,2-diamine
CID 59895630

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3H-benzimidazol-1-ium-1-yl]ethanamine?
The IUPAC name of N,N-diethyl-2-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3H-benzimidazol-1-ium-1-yl]ethanamine (CID 21696) is N,N-diethyl-2-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3H-benzimidazol-1-ium-1-yl]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3H-benzimidazol-1-ium-1-yl]ethanamine?
The canonical SMILES for N,N-diethyl-2-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3H-benzimidazol-1-ium-1-yl]ethanamine is CCN(CC)CC[n+]1c(Sc2ccc(CC(C)C)cc2)[nH]c2ccccc21.
What is the InChIKey of N,N-diethyl-2-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3H-benzimidazol-1-ium-1-yl]ethanamine?
The InChIKey is JUSXHUJVFIMSSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31N3S/c1-5-25(6-2)15-16-26-22-10-8-7-9-21(22)24-23(26)27-20-13-11-19(12-14-20)17-18(3)4/h7-14,18H,5-6,15-17H2,1-4H3/p+1.
What are the key properties of N,N-diethyl-2-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3H-benzimidazol-1-ium-1-yl]ethanamine?
N,N-diethyl-2-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3H-benzimidazol-1-ium-1-yl]ethanamine has a molecular weight of 382.60 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[2-[4-(2-methylpropyl)phenyl]sulfanyl-3H-benzimidazol-1-ium-1-yl]ethanamine is sourced from PubChem (CID 21696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).