N,N-dichloro-2-methyl-1-(1-methyl-2H-pyridin-1-ium-1-yl)propan-2-amine

C10H17Cl2N2+ — CID 87501500

IUPACN,N-dichloro-2-methyl-1-(1-methyl-2H-pyridin-1-ium-1-yl)propan-2-amine
SMILESCC(C)(C[N+]1(C)C=CC=CC1)N(Cl)Cl
InChIInChI=1S/C10H17Cl2N2/c1-10(2,13(11)12)9-14(3)7-5-4-6-8-14/h4-7H,8-9H2,1-3H3/q+1
InChIKeyPPSRFUQOSIIACM-UHFFFAOYSA-N
MW236.17 g/mol
LogP2.90
Rot. Bonds3

About N,N-dichloro-2-methyl-1-(1-methyl-2H-pyridin-1-ium-1-yl)propan-2-amine

N,N-dichloro-2-methyl-1-(1-methyl-2H-pyridin-1-ium-1-yl)propan-2-amine (PubChem CID 87501500) has the molecular formula C10H17Cl2N2+ and a molecular weight of 236.17 g/mol. Its IUPAC name is N,N-dichloro-2-methyl-1-(1-methyl-2H-pyridin-1-ium-1-yl)propan-2-amine.

Molecular Properties

Compound NameN,N-dichloro-2-methyl-1-(1-methyl-2H-pyridin-1-ium-1-yl)propan-2-amine
PubChem CID87501500
Molecular FormulaC10H17Cl2N2+
Molecular Weight236.17 g/mol
Exact Mass235.08
IUPAC NameN,N-dichloro-2-methyl-1-(1-methyl-2H-pyridin-1-ium-1-yl)propan-2-amine
SMILESCC(C)(C[N+]1(C)C=CC=CC1)N(Cl)Cl
InChIInChI=1S/C10H17Cl2N2/c1-10(2,13(11)12)9-14(3)7-5-4-6-8-14/h4-7H,8-9H2,1-3H3/q+1
InChIKeyPPSRFUQOSIIACM-UHFFFAOYSA-N
XLogP2.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.17
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dichloro-2-methyl-1-(1-methyl-2H-pyridin-1-ium-1-yl)propan-2-amine?
The IUPAC name of N,N-dichloro-2-methyl-1-(1-methyl-2H-pyridin-1-ium-1-yl)propan-2-amine (CID 87501500) is N,N-dichloro-2-methyl-1-(1-methyl-2H-pyridin-1-ium-1-yl)propan-2-amine.
What is the SMILES notation for N,N-dichloro-2-methyl-1-(1-methyl-2H-pyridin-1-ium-1-yl)propan-2-amine?
The canonical SMILES for N,N-dichloro-2-methyl-1-(1-methyl-2H-pyridin-1-ium-1-yl)propan-2-amine is CC(C)(C[N+]1(C)C=CC=CC1)N(Cl)Cl.
What is the InChIKey of N,N-dichloro-2-methyl-1-(1-methyl-2H-pyridin-1-ium-1-yl)propan-2-amine?
The InChIKey is PPSRFUQOSIIACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17Cl2N2/c1-10(2,13(11)12)9-14(3)7-5-4-6-8-14/h4-7H,8-9H2,1-3H3/q+1.
What are the key properties of N,N-dichloro-2-methyl-1-(1-methyl-2H-pyridin-1-ium-1-yl)propan-2-amine?
N,N-dichloro-2-methyl-1-(1-methyl-2H-pyridin-1-ium-1-yl)propan-2-amine has a molecular weight of 236.17 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dichloro-2-methyl-1-(1-methyl-2H-pyridin-1-ium-1-yl)propan-2-amine is sourced from PubChem (CID 87501500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).