N,N-diethyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;naphthalene-1,5-disulfonate

C33H35N2O6S2- — CID 170853702

IUPACN,N-diethyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;naphthalene-1,5-disulfonate
SMILESCCN(CC)c1ccc(C=CC2=[N+](C)c3ccccc3C2(C)C)cc1.O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12
InChIInChI=1S/C23H29N2.C10H8O6S2/c1-6-25(7-2)19-15-12-18(13-16-19)14-17-22-23(3,4)20-10-8-9-11-21(20)24(22)5;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h8-17H,6-7H2,1-5H3;1-6H,(H,11,12,13)(H,14,15,16)/q+1;/p-2
InChIKeyBHLHYKPKHXVCKC-UHFFFAOYSA-L
MW619.79 g/mol
LogP5.90
Rot. Bonds7

About N,N-diethyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;naphthalene-1,5-disulfonate

N,N-diethyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;naphthalene-1,5-disulfonate (PubChem CID 170853702) has the molecular formula C33H35N2O6S2- and a molecular weight of 619.79 g/mol. Its IUPAC name is N,N-diethyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;naphthalene-1,5-disulfonate.

Molecular Properties

Compound NameN,N-diethyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;naphthalene-1,5-disulfonate
PubChem CID170853702
Molecular FormulaC33H35N2O6S2-
Molecular Weight619.79 g/mol
Exact Mass619.19
IUPAC NameN,N-diethyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;naphthalene-1,5-disulfonate
SMILESCCN(CC)c1ccc(C=CC2=[N+](C)c3ccccc3C2(C)C)cc1.O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12
InChIInChI=1S/C23H29N2.C10H8O6S2/c1-6-25(7-2)19-15-12-18(13-16-19)14-17-22-23(3,4)20-10-8-9-11-21(20)24(22)5;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h8-17H,6-7H2,1-5H3;1-6H,(H,11,12,13)(H,14,15,16)/q+1;/p-2
InChIKeyBHLHYKPKHXVCKC-UHFFFAOYSA-L
XLogP5.90
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.79
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
CID 58381857
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
4-[2-[1-[3-[2-[2-[4-(diethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-N,N-diethylaniline
CID 59383266
tris(N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);phosphate
CID 20839663
bis(9-ethyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]carbazole);sulfate
CID 57354566
methyl 2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate iodide
CID 45489366
N-(4-ethoxyphenyl)-N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;chloride;hydrochloride
CID 54602338
N,N-diethyl-4-[(E)-2-[1-(furan-2-ylmethyl)-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline
CID 59010206
1,3,3-trimethyl-2-[2-[4-(N-phenylanilino)phenyl]ethenyl]indol-1-ium-5-carboxylic acid iodide
CID 177251068
hydrogen sulfate;1,3,3-trimethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium
CID 74934976
1-N,5-N-bis[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]naphthalene-1,5-diamine;hydrogen sulfate
CID 42631329

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;naphthalene-1,5-disulfonate?
The IUPAC name of N,N-diethyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;naphthalene-1,5-disulfonate (CID 170853702) is N,N-diethyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;naphthalene-1,5-disulfonate.
What is the SMILES notation for N,N-diethyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;naphthalene-1,5-disulfonate?
The canonical SMILES for N,N-diethyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;naphthalene-1,5-disulfonate is CCN(CC)c1ccc(C=CC2=[N+](C)c3ccccc3C2(C)C)cc1.O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12.
What is the InChIKey of N,N-diethyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;naphthalene-1,5-disulfonate?
The InChIKey is BHLHYKPKHXVCKC-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H29N2.C10H8O6S2/c1-6-25(7-2)19-15-12-18(13-16-19)14-17-22-23(3,4)20-10-8-9-11-21(20)24(22)5;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h8-17H,6-7H2,1-5H3;1-6H,(H,11,12,13)(H,14,15,16)/q+1;/p-2.
What are the key properties of N,N-diethyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;naphthalene-1,5-disulfonate?
N,N-diethyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;naphthalene-1,5-disulfonate has a molecular weight of 619.79 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;naphthalene-1,5-disulfonate is sourced from PubChem (CID 170853702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).