N,N-dimethyl-5-[5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine

C27H27N2S2+ — CID 137119760

IUPACN,N-dimethyl-5-[5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine
SMILESCN(C)c1ccc(-c2ccc(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)s2)s1
InChIInChI=1S/C27H27N2S2/c1-27(2)24(29(5)21-13-10-18-8-6-7-9-20(18)26(21)27)16-12-19-11-14-22(30-19)23-15-17-25(31-23)28(3)4/h6-17H,1-5H3/q+1
InChIKeyMLWBUSNBWMWARJ-UHFFFAOYSA-N
MW443.66 g/mol
LogP7.42
Rot. Bonds4

About N,N-dimethyl-5-[5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine

N,N-dimethyl-5-[5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine (PubChem CID 137119760) has the molecular formula C27H27N2S2+ and a molecular weight of 443.66 g/mol. Its IUPAC name is N,N-dimethyl-5-[5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine.

Molecular Properties

Compound NameN,N-dimethyl-5-[5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine
PubChem CID137119760
Molecular FormulaC27H27N2S2+
Molecular Weight443.66 g/mol
Exact Mass443.16
IUPAC NameN,N-dimethyl-5-[5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine
SMILESCN(C)c1ccc(-c2ccc(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)s2)s1
InChIInChI=1S/C27H27N2S2/c1-27(2)24(29(5)21-13-10-18-8-6-7-9-20(18)26(21)27)16-12-19-11-14-22(30-19)23-15-17-25(31-23)28(3)4/h6-17H,1-5H3/q+1
InChIKeyMLWBUSNBWMWARJ-UHFFFAOYSA-N
XLogP7.42
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.66
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-[5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine?
The IUPAC name of N,N-dimethyl-5-[5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine (CID 137119760) is N,N-dimethyl-5-[5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine.
What is the SMILES notation for N,N-dimethyl-5-[5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine?
The canonical SMILES for N,N-dimethyl-5-[5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine is CN(C)c1ccc(-c2ccc(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)s2)s1.
What is the InChIKey of N,N-dimethyl-5-[5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine?
The InChIKey is MLWBUSNBWMWARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N2S2/c1-27(2)24(29(5)21-13-10-18-8-6-7-9-20(18)26(21)27)16-12-19-11-14-22(30-19)23-15-17-25(31-23)28(3)4/h6-17H,1-5H3/q+1.
What are the key properties of N,N-dimethyl-5-[5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine?
N,N-dimethyl-5-[5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine has a molecular weight of 443.66 g/mol, XLogP of 7.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-[5-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]thiophen-2-yl]thiophen-2-amine is sourced from PubChem (CID 137119760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).