N-(cyclopropylmethyl)-3-methyl-N-propan-2-ylimidazol-3-ium-1-carboxamide iodide

C12H20IN3O — CID 55000382

IUPACN-(cyclopropylmethyl)-3-methyl-N-propan-2-ylimidazol-3-ium-1-carboxamide iodide
SMILESCC(C)N(CC1CC1)C(=O)n1cc[n+](C)c1.[I-]
InChIInChI=1S/C12H20N3O.HI/c1-10(2)15(8-11-4-5-11)12(16)14-7-6-13(3)9-14;/h6-7,9-11H,4-5,8H2,1-3H3;1H/q+1;/p-1
InChIKeyBXJBSQUQUTYPOS-UHFFFAOYSA-M
MW349.22 g/mol
LogP-1.59
Rot. Bonds3

About N-(cyclopropylmethyl)-3-methyl-N-propan-2-ylimidazol-3-ium-1-carboxamide iodide

N-(cyclopropylmethyl)-3-methyl-N-propan-2-ylimidazol-3-ium-1-carboxamide iodide (PubChem CID 55000382) has the molecular formula C12H20IN3O and a molecular weight of 349.22 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-3-methyl-N-propan-2-ylimidazol-3-ium-1-carboxamide iodide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-3-methyl-N-propan-2-ylimidazol-3-ium-1-carboxamide iodide
PubChem CID55000382
Molecular FormulaC12H20IN3O
Molecular Weight349.22 g/mol
Exact Mass349.07
IUPAC NameN-(cyclopropylmethyl)-3-methyl-N-propan-2-ylimidazol-3-ium-1-carboxamide iodide
SMILESCC(C)N(CC1CC1)C(=O)n1cc[n+](C)c1.[I-]
InChIInChI=1S/C12H20N3O.HI/c1-10(2)15(8-11-4-5-11)12(16)14-7-6-13(3)9-14;/h6-7,9-11H,4-5,8H2,1-3H3;1H/q+1;/p-1
InChIKeyBXJBSQUQUTYPOS-UHFFFAOYSA-M
XLogP-1.59
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 5-1.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopropylmethyl)-N,3-dimethylimidazol-3-ium-1-carboxamide iodide
CID 60985017
N-(cyclobutylmethyl)-N-ethyl-3-methylimidazol-3-ium-1-carboxamide iodide
CID 107400301
N-(cyclohexylmethyl)-N,3-dimethylimidazol-3-ium-1-carboxamide
CID 54948829
N-butan-2-yl-N-ethyl-3-methylimidazol-3-ium-1-carboxamide
CID 43274818
N,3-dimethyl-N-pentan-3-ylimidazol-3-ium-1-carboxamide
CID 43571462
N,3-dimethyl-N-(oxolan-3-yl)imidazol-3-ium-1-carboxamide iodide
CID 82748424
(2R)-2-amino-N-(cyclopropylmethyl)-4-methyl-N-propan-2-ylpentanamide
CID 104903331
3-[cyclopropylmethyl(propan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821381
(3-methylimidazol-3-ium-1-yl)-(3-methylpyrrolidin-1-yl)methanone iodide
CID 61227012
methyl 2-[(2-methoxy-2-oxoethyl)-(3-methylimidazol-3-ium-1-carbonyl)amino]acetate
CID 62955558
2-[1-[cyclopropylmethyl(propan-2-yl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 55000168
N-(cyclopropylmethyl)-N-propan-2-ylbut-2-enamide
CID 112729409

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-3-methyl-N-propan-2-ylimidazol-3-ium-1-carboxamide iodide?
The IUPAC name of N-(cyclopropylmethyl)-3-methyl-N-propan-2-ylimidazol-3-ium-1-carboxamide iodide (CID 55000382) is N-(cyclopropylmethyl)-3-methyl-N-propan-2-ylimidazol-3-ium-1-carboxamide iodide.
What is the SMILES notation for N-(cyclopropylmethyl)-3-methyl-N-propan-2-ylimidazol-3-ium-1-carboxamide iodide?
The canonical SMILES for N-(cyclopropylmethyl)-3-methyl-N-propan-2-ylimidazol-3-ium-1-carboxamide iodide is CC(C)N(CC1CC1)C(=O)n1cc[n+](C)c1.[I-].
What is the InChIKey of N-(cyclopropylmethyl)-3-methyl-N-propan-2-ylimidazol-3-ium-1-carboxamide iodide?
The InChIKey is BXJBSQUQUTYPOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20N3O.HI/c1-10(2)15(8-11-4-5-11)12(16)14-7-6-13(3)9-14;/h6-7,9-11H,4-5,8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of N-(cyclopropylmethyl)-3-methyl-N-propan-2-ylimidazol-3-ium-1-carboxamide iodide?
N-(cyclopropylmethyl)-3-methyl-N-propan-2-ylimidazol-3-ium-1-carboxamide iodide has a molecular weight of 349.22 g/mol, XLogP of -1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-3-methyl-N-propan-2-ylimidazol-3-ium-1-carboxamide iodide is sourced from PubChem (CID 55000382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).