N,N-dipropyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine

C23H30N3O2S+ — CID 59920075

IUPACN,N-dipropyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine
SMILESCCCN(CCC)c1ccc(C=CC2=[N+](C)c3ccc([N+](=O)[O-])cc3C2(C)C)s1
InChIInChI=1S/C23H30N3O2S/c1-6-14-25(15-7-2)22-13-10-18(29-22)9-12-21-23(3,4)19-16-17(26(27)28)8-11-20(19)24(21)5/h8-13,16H,6-7,14-15H2,1-5H3/q+1
InChIKeyKLWOIKQYQIGIMM-UHFFFAOYSA-N
MW412.58 g/mol
LogP6.00
Rot. Bonds8

About N,N-dipropyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine

N,N-dipropyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine (PubChem CID 59920075) has the molecular formula C23H30N3O2S+ and a molecular weight of 412.58 g/mol. Its IUPAC name is N,N-dipropyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine.

Molecular Properties

Compound NameN,N-dipropyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine
PubChem CID59920075
Molecular FormulaC23H30N3O2S+
Molecular Weight412.58 g/mol
Exact Mass412.21
IUPAC NameN,N-dipropyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine
SMILESCCCN(CCC)c1ccc(C=CC2=[N+](C)c3ccc([N+](=O)[O-])cc3C2(C)C)s1
InChIInChI=1S/C23H30N3O2S/c1-6-14-25(15-7-2)22-13-10-18(29-22)9-12-21-23(3,4)19-16-17(26(27)28)8-11-20(19)24(21)5/h8-13,16H,6-7,14-15H2,1-5H3/q+1
InChIKeyKLWOIKQYQIGIMM-UHFFFAOYSA-N
XLogP6.00
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine;yttrium
CID 160572178
N,N-dimethyl-4-[(E)-2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]aniline
CID 6235558
1,3-dimethyl-5-nitro-3-prop-2-enyl-2-(2-thiophen-2-ylethenyl)indol-1-ium
CID 76746237
1,2,3,3-tetramethyl-5-nitroindol-1-ium bromide
CID 69115002
2-[2-[2-(iodomethyl)-3-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5-nitroindole
CID 173495851
2-[(E,3E)-3-[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-1,3,3-trimethyl-5-nitroindol-1-ium
CID 161410432
hydrogen sulfate;1-(4-methoxyphenyl)-N-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylideneamino]methanamine
CID 57354092
2-(2,4-dinitro-N-propylanilino)ethanol
CID 61425574
N-[(E)-2-(3,3-dimethyl-5-nitro-1-propylindol-1-ium-2-yl)ethenyl]aniline perchlorate
CID 158107168
1,2,3,3-tetramethyl-6-nitroindol-1-ium
CID 32641137
2-[2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 177251072
4-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N,N-diethylaniline perchlorate
CID 158850422

Frequently Asked Questions

What is the IUPAC name of N,N-dipropyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine?
The IUPAC name of N,N-dipropyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine (CID 59920075) is N,N-dipropyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine.
What is the SMILES notation for N,N-dipropyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine?
The canonical SMILES for N,N-dipropyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine is CCCN(CCC)c1ccc(C=CC2=[N+](C)c3ccc([N+](=O)[O-])cc3C2(C)C)s1.
What is the InChIKey of N,N-dipropyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine?
The InChIKey is KLWOIKQYQIGIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N3O2S/c1-6-14-25(15-7-2)22-13-10-18(29-22)9-12-21-23(3,4)19-16-17(26(27)28)8-11-20(19)24(21)5/h8-13,16H,6-7,14-15H2,1-5H3/q+1.
What are the key properties of N,N-dipropyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine?
N,N-dipropyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine has a molecular weight of 412.58 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dipropyl-5-[2-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)ethenyl]thiophen-2-amine is sourced from PubChem (CID 59920075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).