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

C10H17Cl3N2 — CID 87501499

IUPACN,N-dichloro-2-methyl-1-(1-methyl-2H-pyridin-1-ium-1-yl)propan-2-amine chloride
SMILESCC(C)(C[N+]1(C)C=CC=CC1)N(Cl)Cl.[Cl-]
InChIInChI=1S/C10H17Cl2N2.ClH/c1-10(2,13(11)12)9-14(3)7-5-4-6-8-14;/h4-7H,8-9H2,1-3H3;1H/q+1;/p-1
InChIKeyBKKCALYSRBOSME-UHFFFAOYSA-M
MW271.62 g/mol
LogP-0.09
Rot. Bonds3

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

N,N-dichloro-2-methyl-1-(1-methyl-2H-pyridin-1-ium-1-yl)propan-2-amine chloride (PubChem CID 87501499) has the molecular formula C10H17Cl3N2 and a molecular weight of 271.62 g/mol. Its IUPAC name is N,N-dichloro-2-methyl-1-(1-methyl-2H-pyridin-1-ium-1-yl)propan-2-amine chloride.

Molecular Properties

Compound NameN,N-dichloro-2-methyl-1-(1-methyl-2H-pyridin-1-ium-1-yl)propan-2-amine chloride
PubChem CID87501499
Molecular FormulaC10H17Cl3N2
Molecular Weight271.62 g/mol
Exact Mass270.05
IUPAC NameN,N-dichloro-2-methyl-1-(1-methyl-2H-pyridin-1-ium-1-yl)propan-2-amine chloride
SMILESCC(C)(C[N+]1(C)C=CC=CC1)N(Cl)Cl.[Cl-]
InChIInChI=1S/C10H17Cl2N2.ClH/c1-10(2,13(11)12)9-14(3)7-5-4-6-8-14;/h4-7H,8-9H2,1-3H3;1H/q+1;/p-1
InChIKeyBKKCALYSRBOSME-UHFFFAOYSA-M
XLogP-0.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.62
LogP ≤ 5-0.09
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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Related Compounds

1-ethyl-N,N-dimethyl-2H-pyridin-3-amine;hydrochloride
CID 162320660
N,N-dichloro-2-methyl-1-(1-methyl-2H-pyridin-1-ium-1-yl)propan-2-amine
CID 87501500
4-[(3E)-hexa-1,3,5-trien-3-yl]-1,2,2-trimethylpiperazine
CID 145160547

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 chloride?
The IUPAC name of N,N-dichloro-2-methyl-1-(1-methyl-2H-pyridin-1-ium-1-yl)propan-2-amine chloride (CID 87501499) is N,N-dichloro-2-methyl-1-(1-methyl-2H-pyridin-1-ium-1-yl)propan-2-amine chloride.
What is the SMILES notation for N,N-dichloro-2-methyl-1-(1-methyl-2H-pyridin-1-ium-1-yl)propan-2-amine chloride?
The canonical SMILES for N,N-dichloro-2-methyl-1-(1-methyl-2H-pyridin-1-ium-1-yl)propan-2-amine chloride is CC(C)(C[N+]1(C)C=CC=CC1)N(Cl)Cl.[Cl-].
What is the InChIKey of N,N-dichloro-2-methyl-1-(1-methyl-2H-pyridin-1-ium-1-yl)propan-2-amine chloride?
The InChIKey is BKKCALYSRBOSME-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H17Cl2N2.ClH/c1-10(2,13(11)12)9-14(3)7-5-4-6-8-14;/h4-7H,8-9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of N,N-dichloro-2-methyl-1-(1-methyl-2H-pyridin-1-ium-1-yl)propan-2-amine chloride?
N,N-dichloro-2-methyl-1-(1-methyl-2H-pyridin-1-ium-1-yl)propan-2-amine chloride has a molecular weight of 271.62 g/mol, XLogP of -0.09, 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 chloride is sourced from PubChem (CID 87501499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).