N-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1-methylindol-6-yl]-1,3-benzoxazol-5-amine

C23H27N4O+ — CID 123878892

IUPACN-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1-methylindol-6-yl]-1,3-benzoxazol-5-amine
SMILESCn1cc(C2CC[N+](C)(C)CC2)c2ccc(Nc3ccc4ocnc4c3)cc21
InChIInChI=1S/C23H27N4O/c1-26-14-20(16-8-10-27(2,3)11-9-16)19-6-4-18(13-22(19)26)25-17-5-7-23-21(12-17)24-15-28-23/h4-7,12-16,25H,8-11H2,1-3H3/q+1
InChIKeyAKABUZSZESSIFC-UHFFFAOYSA-N
MW375.50 g/mol
LogP5.02
Rot. Bonds3

About N-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1-methylindol-6-yl]-1,3-benzoxazol-5-amine

N-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1-methylindol-6-yl]-1,3-benzoxazol-5-amine (PubChem CID 123878892) has the molecular formula C23H27N4O+ and a molecular weight of 375.50 g/mol. Its IUPAC name is N-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1-methylindol-6-yl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound NameN-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1-methylindol-6-yl]-1,3-benzoxazol-5-amine
PubChem CID123878892
Molecular FormulaC23H27N4O+
Molecular Weight375.50 g/mol
Exact Mass375.22
IUPAC NameN-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1-methylindol-6-yl]-1,3-benzoxazol-5-amine
SMILESCn1cc(C2CC[N+](C)(C)CC2)c2ccc(Nc3ccc4ocnc4c3)cc21
InChIInChI=1S/C23H27N4O/c1-26-14-20(16-8-10-27(2,3)11-9-16)19-6-4-18(13-22(19)26)25-17-5-7-23-21(12-17)24-15-28-23/h4-7,12-16,25H,8-11H2,1-3H3/q+1
InChIKeyAKABUZSZESSIFC-UHFFFAOYSA-N
XLogP5.02
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.50
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1-methylindol-6-yl]-1,3-benzoxazol-5-amine?
The IUPAC name of N-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1-methylindol-6-yl]-1,3-benzoxazol-5-amine (CID 123878892) is N-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1-methylindol-6-yl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for N-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1-methylindol-6-yl]-1,3-benzoxazol-5-amine?
The canonical SMILES for N-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1-methylindol-6-yl]-1,3-benzoxazol-5-amine is Cn1cc(C2CC[N+](C)(C)CC2)c2ccc(Nc3ccc4ocnc4c3)cc21.
What is the InChIKey of N-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1-methylindol-6-yl]-1,3-benzoxazol-5-amine?
The InChIKey is AKABUZSZESSIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N4O/c1-26-14-20(16-8-10-27(2,3)11-9-16)19-6-4-18(13-22(19)26)25-17-5-7-23-21(12-17)24-15-28-23/h4-7,12-16,25H,8-11H2,1-3H3/q+1.
What are the key properties of N-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1-methylindol-6-yl]-1,3-benzoxazol-5-amine?
N-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1-methylindol-6-yl]-1,3-benzoxazol-5-amine has a molecular weight of 375.50 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-1-methylindol-6-yl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 123878892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).