N-[2,3-dimethyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)butan-2-yl]-N,2,3,3-tetramethylbutan-2-amine;ethane

C24H44N3+ — CID 91248582

IUPACN-[2,3-dimethyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)butan-2-yl]-N,2,3,3-tetramethylbutan-2-amine;ethane
SMILESCC.CN(C(C)(C)C(C)(C)C)C(C)(C)C(C)(C)c1[nH]c2ccccc2[n+]1C
InChIInChI=1S/C22H37N3.C2H6/c1-19(2,3)21(6,7)25(11)22(8,9)20(4,5)18-23-16-14-12-13-15-17(16)24(18)10;1-2/h12-15H,1-11H3;1-2H3/p+1
InChIKeyLODUDVRDFYMHHA-UHFFFAOYSA-O
MW374.64 g/mol
LogP5.83
Rot. Bonds4

About N-[2,3-dimethyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)butan-2-yl]-N,2,3,3-tetramethylbutan-2-amine;ethane

N-[2,3-dimethyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)butan-2-yl]-N,2,3,3-tetramethylbutan-2-amine;ethane (PubChem CID 91248582) has the molecular formula C24H44N3+ and a molecular weight of 374.64 g/mol. Its IUPAC name is N-[2,3-dimethyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)butan-2-yl]-N,2,3,3-tetramethylbutan-2-amine;ethane.

Molecular Properties

Compound NameN-[2,3-dimethyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)butan-2-yl]-N,2,3,3-tetramethylbutan-2-amine;ethane
PubChem CID91248582
Molecular FormulaC24H44N3+
Molecular Weight374.64 g/mol
Exact Mass374.35
IUPAC NameN-[2,3-dimethyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)butan-2-yl]-N,2,3,3-tetramethylbutan-2-amine;ethane
SMILESCC.CN(C(C)(C)C(C)(C)C)C(C)(C)C(C)(C)c1[nH]c2ccccc2[n+]1C
InChIInChI=1S/C22H37N3.C2H6/c1-19(2,3)21(6,7)25(11)22(8,9)20(4,5)18-23-16-14-12-13-15-17(16)24(18)10;1-2/h12-15H,1-11H3;1-2H3/p+1
InChIKeyLODUDVRDFYMHHA-UHFFFAOYSA-O
XLogP5.83
TPSA22.91 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.64
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-3-phenyl-1H-benzimidazol-3-ium
CID 140853332
(2E)-2-hydroxyimino-2-(3-methyl-1H-benzimidazol-3-ium-2-yl)acetonitrile
CID 135909066
N'-(3-methyl-1H-benzimidazol-3-ium-2-yl)methanimidamide
CID 154473891
methyl-(3-methyl-1H-benzimidazol-3-ium-2-yl)phosphinic acid
CID 2322704
3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium
CID 153001026
2-(3-bromophenyl)-3-methyl-1H-benzimidazol-3-ium
CID 4747151
N,N-diethyl-2-(2-methyl-3H-benzimidazol-1-ium-1-yl)ethanamine
CID 4579331
N,N-dimethyl-13,13-dipropyl-8,10,12-triaza-1-azonia-13-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,11-pentaen-11-amine
CID 4663662
N',N'-dimethyl-N-(5-methyl-10H-indolo[3,2-b]quinolin-5-ium-11-yl)ethane-1,2-diamine
CID 25132222
4-bromo-2-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol
CID 3569371
2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]acetic acid
CID 3288663
2,4-dibromo-6-[[(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenol
CID 1386286

Frequently Asked Questions

What is the IUPAC name of N-[2,3-dimethyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)butan-2-yl]-N,2,3,3-tetramethylbutan-2-amine;ethane?
The IUPAC name of N-[2,3-dimethyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)butan-2-yl]-N,2,3,3-tetramethylbutan-2-amine;ethane (CID 91248582) is N-[2,3-dimethyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)butan-2-yl]-N,2,3,3-tetramethylbutan-2-amine;ethane.
What is the SMILES notation for N-[2,3-dimethyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)butan-2-yl]-N,2,3,3-tetramethylbutan-2-amine;ethane?
The canonical SMILES for N-[2,3-dimethyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)butan-2-yl]-N,2,3,3-tetramethylbutan-2-amine;ethane is CC.CN(C(C)(C)C(C)(C)C)C(C)(C)C(C)(C)c1[nH]c2ccccc2[n+]1C.
What is the InChIKey of N-[2,3-dimethyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)butan-2-yl]-N,2,3,3-tetramethylbutan-2-amine;ethane?
The InChIKey is LODUDVRDFYMHHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H37N3.C2H6/c1-19(2,3)21(6,7)25(11)22(8,9)20(4,5)18-23-16-14-12-13-15-17(16)24(18)10;1-2/h12-15H,1-11H3;1-2H3/p+1.
What are the key properties of N-[2,3-dimethyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)butan-2-yl]-N,2,3,3-tetramethylbutan-2-amine;ethane?
N-[2,3-dimethyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)butan-2-yl]-N,2,3,3-tetramethylbutan-2-amine;ethane has a molecular weight of 374.64 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-dimethyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)butan-2-yl]-N,2,3,3-tetramethylbutan-2-amine;ethane is sourced from PubChem (CID 91248582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).