sodium 2-chloro-N-[[2-[4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-3-methyl-4-sulfophenyl]methyl]ethanimidate

C36H33ClN3NaO7S — CID 138401826

About sodium 2-chloro-N-[[2-[4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-3-methyl-4-sulfophenyl]methyl]ethanimidate

sodium 2-chloro-N-[[2-[4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-3-methyl-4-sulfophenyl]methyl]ethanimidate (PubChem CID 138401826) has the molecular formula C36H33ClN3NaO7S and a molecular weight of 710.18 g/mol. Its IUPAC name is sodium 2-chloro-N-[[2-[4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-3-methyl-4-sulfophenyl]methyl]ethanimidate.

Molecular Properties

• Compound Name: sodium 2-chloro-N-[[2-[4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-3-methyl-4-sulfophenyl]methyl]ethanimidate
• PubChem CID: 138401826
• Molecular Formula: C36H33ClN3NaO7S
• Molecular Weight: 710.18 g/mol
• Exact Mass: 709.16
• IUPAC Name: sodium 2-chloro-N-[[2-[4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-3-methyl-4-sulfophenyl]methyl]ethanimidate
• SMILES: Cc1c(S(=O)(=O)O)ccc(C/N=C(/[O-])CCl)c1Oc1ccc(Nc2ccc(NC3CCCCC3)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
• InChI: InChI=1S/C36H34ClN3O7S.Na/c1-21-30(48(44,45)46)18-11-22(20-38-31(41)19-37)36(21)47-25-14-12-24(13-15-25)40-29-17-16-28(39-23-7-3-2-4-8-23)32-33(29)35(43)27-10-6-5-9-26(27)34(32)42;/h5-6,9-18,23,39-40H,2-4,7-8,19-20H2,1H3,(H,38,41)(H,44,45,46);/q;+1/p-1
• InChIKey: INODZIDNDJNSKB-UHFFFAOYSA-M
• XLogP: 3.80
• TPSA: 157.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.18
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 2-chloro-N-[[2-[4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-3-methyl-4-sulfophenyl]methyl]ethanimidate?

The IUPAC name of sodium 2-chloro-N-[[2-[4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-3-methyl-4-sulfophenyl]methyl]ethanimidate (CID 138401826) is sodium 2-chloro-N-[[2-[4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-3-methyl-4-sulfophenyl]methyl]ethanimidate.

What is the SMILES notation for sodium 2-chloro-N-[[2-[4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-3-methyl-4-sulfophenyl]methyl]ethanimidate?

The canonical SMILES for sodium 2-chloro-N-[[2-[4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-3-methyl-4-sulfophenyl]methyl]ethanimidate is Cc1c(S(=O)(=O)O)ccc(C/N=C(/[O-])CCl)c1Oc1ccc(Nc2ccc(NC3CCCCC3)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+].

What is the InChIKey of sodium 2-chloro-N-[[2-[4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-3-methyl-4-sulfophenyl]methyl]ethanimidate?

The InChIKey is INODZIDNDJNSKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H34ClN3O7S.Na/c1-21-30(48(44,45)46)18-11-22(20-38-31(41)19-37)36(21)47-25-14-12-24(13-15-25)40-29-17-16-28(39-23-7-3-2-4-8-23)32-33(29)35(43)27-10-6-5-9-26(27)34(32)42;/h5-6,9-18,23,39-40H,2-4,7-8,19-20H2,1H3,(H,38,41)(H,44,45,46);/q;+1/p-1.

What are the key properties of sodium 2-chloro-N-[[2-[4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-3-methyl-4-sulfophenyl]methyl]ethanimidate?

sodium 2-chloro-N-[[2-[4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-3-methyl-4-sulfophenyl]methyl]ethanimidate has a molecular weight of 710.18 g/mol, XLogP of 3.80, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-chloro-N-[[2-[4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-3-methyl-4-sulfophenyl]methyl]ethanimidate is sourced from PubChem (CID 138401826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).