(3-methyl-1-pentyl-2H-imidazol-1-ium-1-yl)urea

C10H21N4O+ — CID 174949136

IUPAC(3-methyl-1-pentyl-2H-imidazol-1-ium-1-yl)urea
SMILESCCCCC[N+]1(NC(N)=O)C=CN(C)C1
InChIInChI=1S/C10H20N4O/c1-3-4-5-7-14(12-10(11)15)8-6-13(2)9-14/h6,8H,3-5,7,9H2,1-2H3,(H2-,11,12,15)/p+1
InChIKeyXMEPGEQPNVSSBU-UHFFFAOYSA-O
MW213.30 g/mol
LogP0.95
Rot. Bonds5

About (3-methyl-1-pentyl-2H-imidazol-1-ium-1-yl)urea

(3-methyl-1-pentyl-2H-imidazol-1-ium-1-yl)urea (PubChem CID 174949136) has the molecular formula C10H21N4O+ and a molecular weight of 213.30 g/mol. Its IUPAC name is (3-methyl-1-pentyl-2H-imidazol-1-ium-1-yl)urea.

Molecular Properties

Compound Name(3-methyl-1-pentyl-2H-imidazol-1-ium-1-yl)urea
PubChem CID174949136
Molecular FormulaC10H21N4O+
Molecular Weight213.30 g/mol
Exact Mass213.17
IUPAC Name(3-methyl-1-pentyl-2H-imidazol-1-ium-1-yl)urea
SMILESCCCCC[N+]1(NC(N)=O)C=CN(C)C1
InChIInChI=1S/C10H20N4O/c1-3-4-5-7-14(12-10(11)15)8-6-13(2)9-14/h6,8H,3-5,7,9H2,1-2H3,(H2-,11,12,15)/p+1
InChIKeyXMEPGEQPNVSSBU-UHFFFAOYSA-O
XLogP0.95
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-hexyl-3-methyl-1-pentyl-2H-imidazol-1-ium
CID 175091850
2-(1-hexyl-3-methyl-2H-imidazol-1-ium-1-yl)ethanol
CID 175401521
1-butyl-1-ethyl-3-methyl-2H-imidazol-1-ium bromide
CID 159090205
3-butyl-1-hexyl-1-(sulfinatoamino)-2H-imidazol-1-ium
CID 174970705
N-ethyl-2-[3-[2-(ethylamino)-2-oxoethyl]-3-octyl-2H-imidazol-3-ium-1-yl]acetamide tetrafluoroborate
CID 141096076
2-(1,3-dibutyl-2H-imidazol-1-ium-1-yl)acetic acid
CID 139327100
3-octyl-1-propyl-2H-imidazol-1-ium-1-sulfinic acid
CID 71212326
1-ethyl-3-octyl-2H-imidazol-1-ium-1-carboxylic acid
CID 156700753
3-butyl-1-methyl-2H-imidazol-1-ium-1,2-dicarboxamide
CID 175870516
1-hexadecyl-3-methyl-2H-imidazole;methanesulfonic acid
CID 174775382
pentylurea;hydrate
CID 172845599
acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;tetrakis(decane)
CID 173077422

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-pentyl-2H-imidazol-1-ium-1-yl)urea?
The IUPAC name of (3-methyl-1-pentyl-2H-imidazol-1-ium-1-yl)urea (CID 174949136) is (3-methyl-1-pentyl-2H-imidazol-1-ium-1-yl)urea.
What is the SMILES notation for (3-methyl-1-pentyl-2H-imidazol-1-ium-1-yl)urea?
The canonical SMILES for (3-methyl-1-pentyl-2H-imidazol-1-ium-1-yl)urea is CCCCC[N+]1(NC(N)=O)C=CN(C)C1.
What is the InChIKey of (3-methyl-1-pentyl-2H-imidazol-1-ium-1-yl)urea?
The InChIKey is XMEPGEQPNVSSBU-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H20N4O/c1-3-4-5-7-14(12-10(11)15)8-6-13(2)9-14/h6,8H,3-5,7,9H2,1-2H3,(H2-,11,12,15)/p+1.
What are the key properties of (3-methyl-1-pentyl-2H-imidazol-1-ium-1-yl)urea?
(3-methyl-1-pentyl-2H-imidazol-1-ium-1-yl)urea has a molecular weight of 213.30 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-pentyl-2H-imidazol-1-ium-1-yl)urea is sourced from PubChem (CID 174949136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).