N,N-dimethylcarbamate;bis(2-[(1-methylpiperidin-1-ium-1-yl)methyl]pyridin-3-ol);bromide

C27H44BrN5O4 — CID 57352503

IUPACN,N-dimethylcarbamate;bis(2-[(1-methylpiperidin-1-ium-1-yl)methyl]pyridin-3-ol);bromide
SMILESCN(C)C(=O)[O-].C[N+]1(Cc2ncccc2O)CCCCC1.C[N+]1(Cc2ncccc2O)CCCCC1.[Br-]
InChIInChI=1S/2C12H18N2O.C3H7NO2.BrH/c2*1-14(8-3-2-4-9-14)10-11-12(15)6-5-7-13-11;1-4(2)3(5)6;/h2*5-7H,2-4,8-10H2,1H3;1-2H3,(H,5,6);1H
InChIKeyRNVRHTDBRULODY-UHFFFAOYSA-N
MW582.58 g/mol
LogP-0.27
Rot. Bonds4

About N,N-dimethylcarbamate;bis(2-[(1-methylpiperidin-1-ium-1-yl)methyl]pyridin-3-ol);bromide

N,N-dimethylcarbamate;bis(2-[(1-methylpiperidin-1-ium-1-yl)methyl]pyridin-3-ol);bromide (PubChem CID 57352503) has the molecular formula C27H44BrN5O4 and a molecular weight of 582.58 g/mol. Its IUPAC name is N,N-dimethylcarbamate;bis(2-[(1-methylpiperidin-1-ium-1-yl)methyl]pyridin-3-ol);bromide.

Molecular Properties

Compound NameN,N-dimethylcarbamate;bis(2-[(1-methylpiperidin-1-ium-1-yl)methyl]pyridin-3-ol);bromide
PubChem CID57352503
Molecular FormulaC27H44BrN5O4
Molecular Weight582.58 g/mol
Exact Mass581.26
IUPAC NameN,N-dimethylcarbamate;bis(2-[(1-methylpiperidin-1-ium-1-yl)methyl]pyridin-3-ol);bromide
SMILESCN(C)C(=O)[O-].C[N+]1(Cc2ncccc2O)CCCCC1.C[N+]1(Cc2ncccc2O)CCCCC1.[Br-]
InChIInChI=1S/2C12H18N2O.C3H7NO2.BrH/c2*1-14(8-3-2-4-9-14)10-11-12(15)6-5-7-13-11;1-4(2)3(5)6;/h2*5-7H,2-4,8-10H2,1H3;1-2H3,(H,5,6);1H
InChIKeyRNVRHTDBRULODY-UHFFFAOYSA-N
XLogP-0.27
TPSA109.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.58
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,N-dimethylcarbamate;bis(2-[(1-methylpiperidin-1-ium-1-yl)methyl]pyridin-3-ol);bromide?
The IUPAC name of N,N-dimethylcarbamate;bis(2-[(1-methylpiperidin-1-ium-1-yl)methyl]pyridin-3-ol);bromide (CID 57352503) is N,N-dimethylcarbamate;bis(2-[(1-methylpiperidin-1-ium-1-yl)methyl]pyridin-3-ol);bromide.
What is the SMILES notation for N,N-dimethylcarbamate;bis(2-[(1-methylpiperidin-1-ium-1-yl)methyl]pyridin-3-ol);bromide?
The canonical SMILES for N,N-dimethylcarbamate;bis(2-[(1-methylpiperidin-1-ium-1-yl)methyl]pyridin-3-ol);bromide is CN(C)C(=O)[O-].C[N+]1(Cc2ncccc2O)CCCCC1.C[N+]1(Cc2ncccc2O)CCCCC1.[Br-].
What is the InChIKey of N,N-dimethylcarbamate;bis(2-[(1-methylpiperidin-1-ium-1-yl)methyl]pyridin-3-ol);bromide?
The InChIKey is RNVRHTDBRULODY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H18N2O.C3H7NO2.BrH/c2*1-14(8-3-2-4-9-14)10-11-12(15)6-5-7-13-11;1-4(2)3(5)6;/h2*5-7H,2-4,8-10H2,1H3;1-2H3,(H,5,6);1H.
What are the key properties of N,N-dimethylcarbamate;bis(2-[(1-methylpiperidin-1-ium-1-yl)methyl]pyridin-3-ol);bromide?
N,N-dimethylcarbamate;bis(2-[(1-methylpiperidin-1-ium-1-yl)methyl]pyridin-3-ol);bromide has a molecular weight of 582.58 g/mol, XLogP of -0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylcarbamate;bis(2-[(1-methylpiperidin-1-ium-1-yl)methyl]pyridin-3-ol);bromide is sourced from PubChem (CID 57352503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).