3-[[5-amino-3-[4-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid

C28H21N5O6S3 — CID 136501380

IUPAC3-[[5-amino-3-[4-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
SMILESN#Cc1c(N)sc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c1-c1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C28H21N5O6S3/c29-15-23-26(18-9-11-19(12-10-18)31-16-17-5-2-1-3-6-17)28(40-27(23)30)33-32-20-13-22-21(25(14-20)42(37,38)39)7-4-8-24(22)41(34,35)36/h1-14,31H,16,30H2,(H,34,35,36)(H,37,38,39)/b33-32+
InChIKeyLTIYOVMIQNDQIW-ULIFNZDWSA-N
MW619.71 g/mol
LogP6.54
Rot. Bonds8

About 3-[[5-amino-3-[4-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid

3-[[5-amino-3-[4-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 136501380) has the molecular formula C28H21N5O6S3 and a molecular weight of 619.71 g/mol. Its IUPAC name is 3-[[5-amino-3-[4-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name3-[[5-amino-3-[4-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
PubChem CID136501380
Molecular FormulaC28H21N5O6S3
Molecular Weight619.71 g/mol
Exact Mass619.07
IUPAC Name3-[[5-amino-3-[4-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
SMILESN#Cc1c(N)sc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c1-c1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C28H21N5O6S3/c29-15-23-26(18-9-11-19(12-10-18)31-16-17-5-2-1-3-6-17)28(40-27(23)30)33-32-20-13-22-21(25(14-20)42(37,38)39)7-4-8-24(22)41(34,35)36/h1-14,31H,16,30H2,(H,34,35,36)(H,37,38,39)/b33-32+
InChIKeyLTIYOVMIQNDQIW-ULIFNZDWSA-N
XLogP6.54
TPSA195.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.71
LogP ≤ 56.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-3-[4-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?
The IUPAC name of 3-[[5-amino-3-[4-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid (CID 136501380) is 3-[[5-amino-3-[4-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid.
What is the SMILES notation for 3-[[5-amino-3-[4-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?
The canonical SMILES for 3-[[5-amino-3-[4-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid is N#Cc1c(N)sc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c1-c1ccc(NCc2ccccc2)cc1.
What is the InChIKey of 3-[[5-amino-3-[4-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?
The InChIKey is LTIYOVMIQNDQIW-ULIFNZDWSA-N. The full InChI is InChI=1S/C28H21N5O6S3/c29-15-23-26(18-9-11-19(12-10-18)31-16-17-5-2-1-3-6-17)28(40-27(23)30)33-32-20-13-22-21(25(14-20)42(37,38)39)7-4-8-24(22)41(34,35)36/h1-14,31H,16,30H2,(H,34,35,36)(H,37,38,39)/b33-32+.
What are the key properties of 3-[[5-amino-3-[4-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid?
3-[[5-amino-3-[4-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 619.71 g/mol, XLogP of 6.54, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-amino-3-[4-(benzylamino)phenyl]-4-cyanothiophen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 136501380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).