4-(1,6-dimethylbenzo[cd]indol-1-ium-2-yl)-N,N-dimethylaniline;methane

C22H25N2+ — CID 159113681

IUPAC4-(1,6-dimethylbenzo[cd]indol-1-ium-2-yl)-N,N-dimethylaniline;methane
SMILESC.Cc1ccc2c3c(cccc13)C(c1ccc(N(C)C)cc1)=[N+]2C
InChIInChI=1S/C21H21N2.CH4/c1-14-8-13-19-20-17(14)6-5-7-18(20)21(23(19)4)15-9-11-16(12-10-15)22(2)3;/h5-13H,1-4H3;1H4/q+1;
InChIKeyKEURVZACAXWZQA-UHFFFAOYSA-N
MW317.46 g/mol
LogP4.98
Rot. Bonds2

About 4-(1,6-dimethylbenzo[cd]indol-1-ium-2-yl)-N,N-dimethylaniline;methane

4-(1,6-dimethylbenzo[cd]indol-1-ium-2-yl)-N,N-dimethylaniline;methane (PubChem CID 159113681) has the molecular formula C22H25N2+ and a molecular weight of 317.46 g/mol. Its IUPAC name is 4-(1,6-dimethylbenzo[cd]indol-1-ium-2-yl)-N,N-dimethylaniline;methane.

Molecular Properties

Compound Name4-(1,6-dimethylbenzo[cd]indol-1-ium-2-yl)-N,N-dimethylaniline;methane
PubChem CID159113681
Molecular FormulaC22H25N2+
Molecular Weight317.46 g/mol
Exact Mass317.20
IUPAC Name4-(1,6-dimethylbenzo[cd]indol-1-ium-2-yl)-N,N-dimethylaniline;methane
SMILESC.Cc1ccc2c3c(cccc13)C(c1ccc(N(C)C)cc1)=[N+]2C
InChIInChI=1S/C21H21N2.CH4/c1-14-8-13-19-20-17(14)6-5-7-18(20)21(23(19)4)15-9-11-16(12-10-15)22(2)3;/h5-13H,1-4H3;1H4/q+1;
InChIKeyKEURVZACAXWZQA-UHFFFAOYSA-N
XLogP4.98
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,6-dimethylbenzo[cd]indol-1-ium-2-yl)-N,N-dimethylaniline;methane?
The IUPAC name of 4-(1,6-dimethylbenzo[cd]indol-1-ium-2-yl)-N,N-dimethylaniline;methane (CID 159113681) is 4-(1,6-dimethylbenzo[cd]indol-1-ium-2-yl)-N,N-dimethylaniline;methane.
What is the SMILES notation for 4-(1,6-dimethylbenzo[cd]indol-1-ium-2-yl)-N,N-dimethylaniline;methane?
The canonical SMILES for 4-(1,6-dimethylbenzo[cd]indol-1-ium-2-yl)-N,N-dimethylaniline;methane is C.Cc1ccc2c3c(cccc13)C(c1ccc(N(C)C)cc1)=[N+]2C.
What is the InChIKey of 4-(1,6-dimethylbenzo[cd]indol-1-ium-2-yl)-N,N-dimethylaniline;methane?
The InChIKey is KEURVZACAXWZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2.CH4/c1-14-8-13-19-20-17(14)6-5-7-18(20)21(23(19)4)15-9-11-16(12-10-15)22(2)3;/h5-13H,1-4H3;1H4/q+1;.
What are the key properties of 4-(1,6-dimethylbenzo[cd]indol-1-ium-2-yl)-N,N-dimethylaniline;methane?
4-(1,6-dimethylbenzo[cd]indol-1-ium-2-yl)-N,N-dimethylaniline;methane has a molecular weight of 317.46 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,6-dimethylbenzo[cd]indol-1-ium-2-yl)-N,N-dimethylaniline;methane is sourced from PubChem (CID 159113681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).