(3Z)-5-[[6-chloro-4-(2-ethylphenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid

C31H24ClN7O10S3 — CID 170846505

IUPAC(3Z)-5-[[6-chloro-4-(2-ethylphenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid
SMILESCCc1ccccc1/N=c1\nc(Cl)[nH]/c(=N/c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N/Nc2ccc4ccccc4c2S(=O)(=O)O)C(S(=O)(=O)O)=C3)[nH]1
InChIInChI=1S/C31H24ClN7O10S3/c1-2-16-7-4-6-10-21(16)33-30-35-29(32)36-31(37-30)34-23-15-19(50(41,42)43)13-18-14-24(51(44,45)46)26(27(40)25(18)23)39-38-22-12-11-17-8-3-5-9-20(17)28(22)52(47,48)49/h3-15,38H,2H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,33,34,35,36,37)/b39-26+
InChIKeyBVSAVKXZFSSJDS-JBFMKSPFSA-N
MW786.23 g/mol
LogP3.96
Rot. Bonds8

About (3Z)-5-[[6-chloro-4-(2-ethylphenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid

(3Z)-5-[[6-chloro-4-(2-ethylphenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid (PubChem CID 170846505) has the molecular formula C31H24ClN7O10S3 and a molecular weight of 786.23 g/mol. Its IUPAC name is (3Z)-5-[[6-chloro-4-(2-ethylphenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name(3Z)-5-[[6-chloro-4-(2-ethylphenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid
PubChem CID170846505
Molecular FormulaC31H24ClN7O10S3
Molecular Weight786.23 g/mol
Exact Mass785.04
IUPAC Name(3Z)-5-[[6-chloro-4-(2-ethylphenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid
SMILESCCc1ccccc1/N=c1\nc(Cl)[nH]/c(=N/c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N/Nc2ccc4ccccc4c2S(=O)(=O)O)C(S(=O)(=O)O)=C3)[nH]1
InChIInChI=1S/C31H24ClN7O10S3/c1-2-16-7-4-6-10-21(16)33-30-35-29(32)36-31(37-30)34-23-15-19(50(41,42)43)13-18-14-24(51(44,45)46)26(27(40)25(18)23)39-38-22-12-11-17-8-3-5-9-20(17)28(22)52(47,48)49/h3-15,38H,2H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,33,34,35,36,37)/b39-26+
InChIKeyBVSAVKXZFSSJDS-JBFMKSPFSA-N
XLogP3.96
TPSA273.76 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.23
LogP ≤ 53.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (3Z)-5-[[6-chloro-4-(2-ethylphenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[[6-chloro-4-(2-ethylphenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid?
The IUPAC name of (3Z)-5-[[6-chloro-4-(2-ethylphenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid (CID 170846505) is (3Z)-5-[[6-chloro-4-(2-ethylphenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for (3Z)-5-[[6-chloro-4-(2-ethylphenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid?
The canonical SMILES for (3Z)-5-[[6-chloro-4-(2-ethylphenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid is CCc1ccccc1/N=c1\nc(Cl)[nH]/c(=N/c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N/Nc2ccc4ccccc4c2S(=O)(=O)O)C(S(=O)(=O)O)=C3)[nH]1.
What is the InChIKey of (3Z)-5-[[6-chloro-4-(2-ethylphenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid?
The InChIKey is BVSAVKXZFSSJDS-JBFMKSPFSA-N. The full InChI is InChI=1S/C31H24ClN7O10S3/c1-2-16-7-4-6-10-21(16)33-30-35-29(32)36-31(37-30)34-23-15-19(50(41,42)43)13-18-14-24(51(44,45)46)26(27(40)25(18)23)39-38-22-12-11-17-8-3-5-9-20(17)28(22)52(47,48)49/h3-15,38H,2H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,33,34,35,36,37)/b39-26+.
What are the key properties of (3Z)-5-[[6-chloro-4-(2-ethylphenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid?
(3Z)-5-[[6-chloro-4-(2-ethylphenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid has a molecular weight of 786.23 g/mol, XLogP of 3.96, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-[[6-chloro-4-(2-ethylphenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 170846505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).