N-methyl-N-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]naphthalen-1-amine

C29H29N3S2+2 — CID 89324202

IUPACN-methyl-N-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]naphthalen-1-amine
SMILESCN(CCSc1sc2ccccc2[n+]1C)c1ccc(/C=C/c2cc[n+](C)cc2)c2ccccc12
InChIInChI=1S/C29H29N3S2/c1-30-18-16-22(17-19-30)12-13-23-14-15-26(25-9-5-4-8-24(23)25)31(2)20-21-33-29-32(3)27-10-6-7-11-28(27)34-29/h4-19H,20-21H2,1-3H3/q+2
InChIKeySDULLDJWDXZQMW-UHFFFAOYSA-N
MW483.71 g/mol
LogP6.10
Rot. Bonds7

About N-methyl-N-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]naphthalen-1-amine

N-methyl-N-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]naphthalen-1-amine (PubChem CID 89324202) has the molecular formula C29H29N3S2+2 and a molecular weight of 483.71 g/mol. Its IUPAC name is N-methyl-N-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]naphthalen-1-amine.

Molecular Properties

Compound NameN-methyl-N-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]naphthalen-1-amine
PubChem CID89324202
Molecular FormulaC29H29N3S2+2
Molecular Weight483.71 g/mol
Exact Mass483.18
IUPAC NameN-methyl-N-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]naphthalen-1-amine
SMILESCN(CCSc1sc2ccccc2[n+]1C)c1ccc(/C=C/c2cc[n+](C)cc2)c2ccccc12
InChIInChI=1S/C29H29N3S2/c1-30-18-16-22(17-19-30)12-13-23-14-15-26(25-9-5-4-8-24(23)25)31(2)20-21-33-29-32(3)27-10-6-7-11-28(27)34-29/h4-19H,20-21H2,1-3H3/q+2
InChIKeySDULLDJWDXZQMW-UHFFFAOYSA-N
XLogP6.10
TPSA11.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.71
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]naphthalen-1-amine?
The IUPAC name of N-methyl-N-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]naphthalen-1-amine (CID 89324202) is N-methyl-N-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]naphthalen-1-amine.
What is the SMILES notation for N-methyl-N-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]naphthalen-1-amine?
The canonical SMILES for N-methyl-N-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]naphthalen-1-amine is CN(CCSc1sc2ccccc2[n+]1C)c1ccc(/C=C/c2cc[n+](C)cc2)c2ccccc12.
What is the InChIKey of N-methyl-N-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]naphthalen-1-amine?
The InChIKey is SDULLDJWDXZQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3S2/c1-30-18-16-22(17-19-30)12-13-23-14-15-26(25-9-5-4-8-24(23)25)31(2)20-21-33-29-32(3)27-10-6-7-11-28(27)34-29/h4-19H,20-21H2,1-3H3/q+2.
What are the key properties of N-methyl-N-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]naphthalen-1-amine?
N-methyl-N-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]naphthalen-1-amine has a molecular weight of 483.71 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]naphthalen-1-amine is sourced from PubChem (CID 89324202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).