(2-chloro-1-methylpiperidin-1-ium-1-yl)cyanamide

C7H13ClN3+ — CID 90738374

IUPAC(2-chloro-1-methylpiperidin-1-ium-1-yl)cyanamide
SMILESC[N+]1(NC#N)CCCCC1Cl
InChIInChI=1S/C7H13ClN3/c1-11(10-6-9)5-3-2-4-7(11)8/h7,10H,2-5H2,1H3/q+1
InChIKeySQANBDCMEUATFD-UHFFFAOYSA-N
MW174.65 g/mol
LogP1.17
Rot. Bonds1

About (2-chloro-1-methylpiperidin-1-ium-1-yl)cyanamide

(2-chloro-1-methylpiperidin-1-ium-1-yl)cyanamide (PubChem CID 90738374) has the molecular formula C7H13ClN3+ and a molecular weight of 174.65 g/mol. Its IUPAC name is (2-chloro-1-methylpiperidin-1-ium-1-yl)cyanamide.

Molecular Properties

Compound Name(2-chloro-1-methylpiperidin-1-ium-1-yl)cyanamide
PubChem CID90738374
Molecular FormulaC7H13ClN3+
Molecular Weight174.65 g/mol
Exact Mass174.08
IUPAC Name(2-chloro-1-methylpiperidin-1-ium-1-yl)cyanamide
SMILESC[N+]1(NC#N)CCCCC1Cl
InChIInChI=1S/C7H13ClN3/c1-11(10-6-9)5-3-2-4-7(11)8/h7,10H,2-5H2,1H3/q+1
InChIKeySQANBDCMEUATFD-UHFFFAOYSA-N
XLogP1.17
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.65
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-methylpiperidin-1-amine
CID 70208078

Frequently Asked Questions

What is the IUPAC name of (2-chloro-1-methylpiperidin-1-ium-1-yl)cyanamide?
The IUPAC name of (2-chloro-1-methylpiperidin-1-ium-1-yl)cyanamide (CID 90738374) is (2-chloro-1-methylpiperidin-1-ium-1-yl)cyanamide.
What is the SMILES notation for (2-chloro-1-methylpiperidin-1-ium-1-yl)cyanamide?
The canonical SMILES for (2-chloro-1-methylpiperidin-1-ium-1-yl)cyanamide is C[N+]1(NC#N)CCCCC1Cl.
What is the InChIKey of (2-chloro-1-methylpiperidin-1-ium-1-yl)cyanamide?
The InChIKey is SQANBDCMEUATFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClN3/c1-11(10-6-9)5-3-2-4-7(11)8/h7,10H,2-5H2,1H3/q+1.
What are the key properties of (2-chloro-1-methylpiperidin-1-ium-1-yl)cyanamide?
(2-chloro-1-methylpiperidin-1-ium-1-yl)cyanamide has a molecular weight of 174.65 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-1-methylpiperidin-1-ium-1-yl)cyanamide is sourced from PubChem (CID 90738374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).