methyl 4-cyclohexyl-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride

C21H22ClN3O2 — CID 118737042

IUPACmethyl 4-cyclohexyl-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride
SMILESCOC(=O)c1cc2c3ccccc3[nH]c2c2c[n+](C3CCCCC3)cn12.[Cl-]
InChIInChI=1S/C21H21N3O2.ClH/c1-26-21(25)18-11-16-15-9-5-6-10-17(15)22-20(16)19-12-23(13-24(18)19)14-7-3-2-4-8-14;/h5-6,9-14H,2-4,7-8H2,1H3;1H
InChIKeyDNHJFBXRHKQAGI-UHFFFAOYSA-N
MW383.88 g/mol
LogP1.16
Rot. Bonds2

About methyl 4-cyclohexyl-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride

methyl 4-cyclohexyl-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride (PubChem CID 118737042) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is methyl 4-cyclohexyl-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride.

Molecular Properties

Compound Namemethyl 4-cyclohexyl-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride
PubChem CID118737042
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Namemethyl 4-cyclohexyl-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride
SMILESCOC(=O)c1cc2c3ccccc3[nH]c2c2c[n+](C3CCCCC3)cn12.[Cl-]
InChIInChI=1S/C21H21N3O2.ClH/c1-26-21(25)18-11-16-15-9-5-6-10-17(15)22-20(16)19-12-23(13-24(18)19)14-7-3-2-4-8-14;/h5-6,9-14H,2-4,7-8H2,1H3;1H
InChIKeyDNHJFBXRHKQAGI-UHFFFAOYSA-N
XLogP1.16
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 4-cyclohexyl-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclohexyl-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride?
The IUPAC name of methyl 4-cyclohexyl-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride (CID 118737042) is methyl 4-cyclohexyl-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride.
What is the SMILES notation for methyl 4-cyclohexyl-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride?
The canonical SMILES for methyl 4-cyclohexyl-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride is COC(=O)c1cc2c3ccccc3[nH]c2c2c[n+](C3CCCCC3)cn12.[Cl-].
What is the InChIKey of methyl 4-cyclohexyl-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride?
The InChIKey is DNHJFBXRHKQAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2.ClH/c1-26-21(25)18-11-16-15-9-5-6-10-17(15)22-20(16)19-12-23(13-24(18)19)14-7-3-2-4-8-14;/h5-6,9-14H,2-4,7-8H2,1H3;1H.
What are the key properties of methyl 4-cyclohexyl-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride?
methyl 4-cyclohexyl-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride has a molecular weight of 383.88 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclohexyl-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride is sourced from PubChem (CID 118737042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).