chloromethane;ethane;2-methoxy-N,N,5-trimethylbenzo[c]phenanthridin-5-ium-9-amine

C24H30ClN2O+ — CID 167513378

IUPACchloromethane;ethane;2-methoxy-N,N,5-trimethylbenzo[c]phenanthridin-5-ium-9-amine
SMILESCC.CCl.COc1ccc2c(ccc3c4cc(N(C)C)ccc4c[n+](C)c23)c1
InChIInChI=1S/C21H21N2O.C2H6.CH3Cl/c1-22(2)16-7-5-15-13-23(3)21-18-10-8-17(24-4)11-14(18)6-9-19(21)20(15)12-16;2*1-2/h5-13H,1-4H3;1-2H3;1H3/q+1;;
InChIKeyMKGCOVKRFPSXIA-UHFFFAOYSA-N
MW397.97 g/mol
LogP5.93
Rot. Bonds2

About chloromethane;ethane;2-methoxy-N,N,5-trimethylbenzo[c]phenanthridin-5-ium-9-amine

chloromethane;ethane;2-methoxy-N,N,5-trimethylbenzo[c]phenanthridin-5-ium-9-amine (PubChem CID 167513378) has the molecular formula C24H30ClN2O+ and a molecular weight of 397.97 g/mol. Its IUPAC name is chloromethane;ethane;2-methoxy-N,N,5-trimethylbenzo[c]phenanthridin-5-ium-9-amine.

Molecular Properties

Compound Namechloromethane;ethane;2-methoxy-N,N,5-trimethylbenzo[c]phenanthridin-5-ium-9-amine
PubChem CID167513378
Molecular FormulaC24H30ClN2O+
Molecular Weight397.97 g/mol
Exact Mass397.20
IUPAC Namechloromethane;ethane;2-methoxy-N,N,5-trimethylbenzo[c]phenanthridin-5-ium-9-amine
SMILESCC.CCl.COc1ccc2c(ccc3c4cc(N(C)C)ccc4c[n+](C)c23)c1
InChIInChI=1S/C21H21N2O.C2H6.CH3Cl/c1-22(2)16-7-5-15-13-23(3)21-18-10-8-17(24-4)11-14(18)6-9-19(21)20(15)12-16;2*1-2/h5-13H,1-4H3;1-2H3;1H3/q+1;;
InChIKeyMKGCOVKRFPSXIA-UHFFFAOYSA-N
XLogP5.93
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.97
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloromethane;ethane;2-methoxy-N,N,5-trimethylbenzo[c]phenanthridin-5-ium-9-amine?
The IUPAC name of chloromethane;ethane;2-methoxy-N,N,5-trimethylbenzo[c]phenanthridin-5-ium-9-amine (CID 167513378) is chloromethane;ethane;2-methoxy-N,N,5-trimethylbenzo[c]phenanthridin-5-ium-9-amine.
What is the SMILES notation for chloromethane;ethane;2-methoxy-N,N,5-trimethylbenzo[c]phenanthridin-5-ium-9-amine?
The canonical SMILES for chloromethane;ethane;2-methoxy-N,N,5-trimethylbenzo[c]phenanthridin-5-ium-9-amine is CC.CCl.COc1ccc2c(ccc3c4cc(N(C)C)ccc4c[n+](C)c23)c1.
What is the InChIKey of chloromethane;ethane;2-methoxy-N,N,5-trimethylbenzo[c]phenanthridin-5-ium-9-amine?
The InChIKey is MKGCOVKRFPSXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2O.C2H6.CH3Cl/c1-22(2)16-7-5-15-13-23(3)21-18-10-8-17(24-4)11-14(18)6-9-19(21)20(15)12-16;2*1-2/h5-13H,1-4H3;1-2H3;1H3/q+1;;.
What are the key properties of chloromethane;ethane;2-methoxy-N,N,5-trimethylbenzo[c]phenanthridin-5-ium-9-amine?
chloromethane;ethane;2-methoxy-N,N,5-trimethylbenzo[c]phenanthridin-5-ium-9-amine has a molecular weight of 397.97 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;ethane;2-methoxy-N,N,5-trimethylbenzo[c]phenanthridin-5-ium-9-amine is sourced from PubChem (CID 167513378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).