N,N-diethyl-4-(1-ethyl-6-morpholin-4-ylsulfonylbenzo[cd]indol-1-ium-2-yl)aniline

C27H32N3O3S+ — CID 58705035

IUPACN,N-diethyl-4-(1-ethyl-6-morpholin-4-ylsulfonylbenzo[cd]indol-1-ium-2-yl)aniline
SMILESCCN(CC)c1ccc(C2=[N+](CC)c3ccc(S(=O)(=O)N4CCOCC4)c4cccc2c34)cc1
InChIInChI=1S/C27H32N3O3S/c1-4-28(5-2)21-12-10-20(11-13-21)27-23-9-7-8-22-25(15-14-24(26(22)23)30(27)6-3)34(31,32)29-16-18-33-19-17-29/h7-15H,4-6,16-19H2,1-3H3/q+1
InChIKeyQAXBTXSISLNTGW-UHFFFAOYSA-N
MW478.64 g/mol
LogP4.22
Rot. Bonds7

About N,N-diethyl-4-(1-ethyl-6-morpholin-4-ylsulfonylbenzo[cd]indol-1-ium-2-yl)aniline

N,N-diethyl-4-(1-ethyl-6-morpholin-4-ylsulfonylbenzo[cd]indol-1-ium-2-yl)aniline (PubChem CID 58705035) has the molecular formula C27H32N3O3S+ and a molecular weight of 478.64 g/mol. Its IUPAC name is N,N-diethyl-4-(1-ethyl-6-morpholin-4-ylsulfonylbenzo[cd]indol-1-ium-2-yl)aniline.

Molecular Properties

Compound NameN,N-diethyl-4-(1-ethyl-6-morpholin-4-ylsulfonylbenzo[cd]indol-1-ium-2-yl)aniline
PubChem CID58705035
Molecular FormulaC27H32N3O3S+
Molecular Weight478.64 g/mol
Exact Mass478.22
IUPAC NameN,N-diethyl-4-(1-ethyl-6-morpholin-4-ylsulfonylbenzo[cd]indol-1-ium-2-yl)aniline
SMILESCCN(CC)c1ccc(C2=[N+](CC)c3ccc(S(=O)(=O)N4CCOCC4)c4cccc2c34)cc1
InChIInChI=1S/C27H32N3O3S/c1-4-28(5-2)21-12-10-20(11-13-21)27-23-9-7-8-22-25(15-14-24(26(22)23)30(27)6-3)34(31,32)29-16-18-33-19-17-29/h7-15H,4-6,16-19H2,1-3H3/q+1
InChIKeyQAXBTXSISLNTGW-UHFFFAOYSA-N
XLogP4.22
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

1-(cyclohexanecarbonyl)-6-morpholin-4-ylsulfonylbenzo[cd]indol-2-one
CID 16804497
N-[4-(diethylamino)phenyl]-3-morpholin-4-ylsulfonylbenzamide
CID 2665791
(6-morpholin-4-ylsulfonyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate
CID 51056680
1-ethyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzo[cd]indol-2-one
CID 3388445
4-(4-bromonaphthalen-1-yl)sulfonylmorpholine
CID 1372559
1-ethyl-6-piperidin-1-ylsulfonylbenzo[cd]indol-2-one
CID 781532
N,N-diethyl-4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]aniline
CID 113078885
N-ethyl-3,5-dimethyl-N-[(3-morpholin-4-ylsulfonylphenyl)methyl]aniline
CID 51120749
N-ethyl-4-morpholin-4-ylsulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 40677180
4-(2,4-dichloro-3-methylphenyl)sulfonylmorpholine
CID 881417
N-ethyl-3-fluoro-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]aniline
CID 55868879
3-(2-morpholin-4-ylsulfonylphenyl)aniline
CID 66864744

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(1-ethyl-6-morpholin-4-ylsulfonylbenzo[cd]indol-1-ium-2-yl)aniline?
The IUPAC name of N,N-diethyl-4-(1-ethyl-6-morpholin-4-ylsulfonylbenzo[cd]indol-1-ium-2-yl)aniline (CID 58705035) is N,N-diethyl-4-(1-ethyl-6-morpholin-4-ylsulfonylbenzo[cd]indol-1-ium-2-yl)aniline.
What is the SMILES notation for N,N-diethyl-4-(1-ethyl-6-morpholin-4-ylsulfonylbenzo[cd]indol-1-ium-2-yl)aniline?
The canonical SMILES for N,N-diethyl-4-(1-ethyl-6-morpholin-4-ylsulfonylbenzo[cd]indol-1-ium-2-yl)aniline is CCN(CC)c1ccc(C2=[N+](CC)c3ccc(S(=O)(=O)N4CCOCC4)c4cccc2c34)cc1.
What is the InChIKey of N,N-diethyl-4-(1-ethyl-6-morpholin-4-ylsulfonylbenzo[cd]indol-1-ium-2-yl)aniline?
The InChIKey is QAXBTXSISLNTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N3O3S/c1-4-28(5-2)21-12-10-20(11-13-21)27-23-9-7-8-22-25(15-14-24(26(22)23)30(27)6-3)34(31,32)29-16-18-33-19-17-29/h7-15H,4-6,16-19H2,1-3H3/q+1.
What are the key properties of N,N-diethyl-4-(1-ethyl-6-morpholin-4-ylsulfonylbenzo[cd]indol-1-ium-2-yl)aniline?
N,N-diethyl-4-(1-ethyl-6-morpholin-4-ylsulfonylbenzo[cd]indol-1-ium-2-yl)aniline has a molecular weight of 478.64 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(1-ethyl-6-morpholin-4-ylsulfonylbenzo[cd]indol-1-ium-2-yl)aniline is sourced from PubChem (CID 58705035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).