1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-methyl-1,4-diazepane

C12H18ClN3O — CID 86599629

IUPAC1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-methyl-1,4-diazepane
SMILESCN1CCCN(Cc2ccc(Cl)[n+]([O-])c2)CC1
InChIInChI=1S/C12H18ClN3O/c1-14-5-2-6-15(8-7-14)9-11-3-4-12(13)16(17)10-11/h3-4,10H,2,5-9H2,1H3
InChIKeyZFTFICPSCQMETJ-UHFFFAOYSA-N
MW255.75 g/mol
LogP1.11
Rot. Bonds2

About 1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-methyl-1,4-diazepane

1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-methyl-1,4-diazepane (PubChem CID 86599629) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-methyl-1,4-diazepane
PubChem CID86599629
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-methyl-1,4-diazepane
SMILESCN1CCCN(Cc2ccc(Cl)[n+]([O-])c2)CC1
InChIInChI=1S/C12H18ClN3O/c1-14-5-2-6-15(8-7-14)9-11-3-4-12(13)16(17)10-11/h3-4,10H,2,5-9H2,1H3
InChIKeyZFTFICPSCQMETJ-UHFFFAOYSA-N
XLogP1.11
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(4-ethenylphenyl)methyl]-4-methyl-1,4-diazepane
CID 166880014
1-methyl-4-[[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]-1,4-diazepane
CID 170863358
1-[[4-(4-ethylphenyl)phenyl]methyl]-4-methyl-1,4-diazepane;bis(1-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,4-diazepane)
CID 158603186
1-[(4-ethylphenyl)methyl]-4-methylpiperazine
CID 785815
2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]acetic acid
CID 105345632
1-[(3-chlorophenyl)methyl]-4-methyl-1,4-diazepane
CID 764025
4-benzyl-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
CID 12011735
1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid
CID 163327143
2,6-difluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzaldehyde
CID 86300761
4-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide
CID 44524261
1-[(4-bromophenyl)methyl]-4-methylpiperazine
CID 22197612
4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,4-thiazinane 1,1-dioxide
CID 86300184

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-methyl-1,4-diazepane?
The IUPAC name of 1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-methyl-1,4-diazepane (CID 86599629) is 1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-methyl-1,4-diazepane?
The canonical SMILES for 1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-methyl-1,4-diazepane is CN1CCCN(Cc2ccc(Cl)[n+]([O-])c2)CC1.
What is the InChIKey of 1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-methyl-1,4-diazepane?
The InChIKey is ZFTFICPSCQMETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-14-5-2-6-15(8-7-14)9-11-3-4-12(13)16(17)10-11/h3-4,10H,2,5-9H2,1H3.
What are the key properties of 1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-methyl-1,4-diazepane?
1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-methyl-1,4-diazepane has a molecular weight of 255.75 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-methyl-1,4-diazepane is sourced from PubChem (CID 86599629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).