1-[4-(dimethylamino)piperidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one;sulfuric acid

C14H26N4O5S — CID 172727257

IUPAC1-[4-(dimethylamino)piperidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one;sulfuric acid
SMILESCN(C)C1CCN(C(=O)CCc2nccn2C)CC1.O=S(=O)(O)O
InChIInChI=1S/C14H24N4O.H2O4S/c1-16(2)12-6-9-18(10-7-12)14(19)5-4-13-15-8-11-17(13)3;1-5(2,3)4/h8,11-12H,4-7,9-10H2,1-3H3;(H2,1,2,3,4)
InChIKeyHHTSVMJBDNANPT-UHFFFAOYSA-N
MW362.45 g/mol
LogP0.25
Rot. Bonds4

About 1-[4-(dimethylamino)piperidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one;sulfuric acid

1-[4-(dimethylamino)piperidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one;sulfuric acid (PubChem CID 172727257) has the molecular formula C14H26N4O5S and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-[4-(dimethylamino)piperidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one;sulfuric acid.

Molecular Properties

Compound Name1-[4-(dimethylamino)piperidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one;sulfuric acid
PubChem CID172727257
Molecular FormulaC14H26N4O5S
Molecular Weight362.45 g/mol
Exact Mass362.16
IUPAC Name1-[4-(dimethylamino)piperidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one;sulfuric acid
SMILESCN(C)C1CCN(C(=O)CCc2nccn2C)CC1.O=S(=O)(O)O
InChIInChI=1S/C14H24N4O.H2O4S/c1-16(2)12-6-9-18(10-7-12)14(19)5-4-13-15-8-11-17(13)3;1-5(2,3)4/h8,11-12H,4-7,9-10H2,1-3H3;(H2,1,2,3,4)
InChIKeyHHTSVMJBDNANPT-UHFFFAOYSA-N
XLogP0.25
TPSA115.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(dimethylamino)piperidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one;hydrochloride
CID 134205518
3-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]imidazol-1-yl]propanoic acid
CID 121452441
1-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]-3-methylpentan-2-one
CID 155065962
3-[2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]imidazol-1-yl]propanoic acid;hydrochloride
CID 121452438
[2-(dimethylamino)-2-oxoethyl] 2-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetate;hydrochloride
CID 121452432
butyl 2-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetate;hydrochloride
CID 121452464
3-(1-butylimidazol-2-yl)-1-[4-(diethylamino)piperidin-1-yl]propan-1-one
CID 139544025
1-[4-(dimethylamino)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 156840377
2-(1-methylimidazol-2-yl)ethanol;sulfuric acid
CID 90239240
3-[2-(1-methylimidazol-2-yl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 114527749
3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1-piperazin-1-ylpropan-1-one
CID 63013604
1-[3-(dimethylamino)piperidin-1-yl]-3-[1-(2-methoxyethyl)imidazol-2-yl]propan-1-one
CID 122582722

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)piperidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one;sulfuric acid?
The IUPAC name of 1-[4-(dimethylamino)piperidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one;sulfuric acid (CID 172727257) is 1-[4-(dimethylamino)piperidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one;sulfuric acid.
What is the SMILES notation for 1-[4-(dimethylamino)piperidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one;sulfuric acid?
The canonical SMILES for 1-[4-(dimethylamino)piperidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one;sulfuric acid is CN(C)C1CCN(C(=O)CCc2nccn2C)CC1.O=S(=O)(O)O.
What is the InChIKey of 1-[4-(dimethylamino)piperidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one;sulfuric acid?
The InChIKey is HHTSVMJBDNANPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O.H2O4S/c1-16(2)12-6-9-18(10-7-12)14(19)5-4-13-15-8-11-17(13)3;1-5(2,3)4/h8,11-12H,4-7,9-10H2,1-3H3;(H2,1,2,3,4).
What are the key properties of 1-[4-(dimethylamino)piperidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one;sulfuric acid?
1-[4-(dimethylamino)piperidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one;sulfuric acid has a molecular weight of 362.45 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)piperidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one;sulfuric acid is sourced from PubChem (CID 172727257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).