disodium;1-amino-4-[4-[4-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]-2-methoxyphenyl]-3-methoxyanilino]-9,10-dioxoanthracene-2-sulfonate

C42H28N4Na2O12S2 — CID 71625499

IUPACdisodium;1-amino-4-[4-[4-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]-2-methoxyphenyl]-3-methoxyanilino]-9,10-dioxoanthracene-2-sulfonate
SMILESCOc1cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)ccc1-c1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1OC.[Na+].[Na+]
InChIInChI=1S/C42H30N4O12S2.2Na/c1-57-29-15-19(45-27-17-31(59(51,52)53)37(43)35-33(27)39(47)23-7-3-5-9-25(23)41(35)49)11-13-21(29)22-14-12-20(16-30(22)58-2)46-28-18-32(60(54,55)56)38(44)36-34(28)40(48)24-8-4-6-10-26(24)42(36)50;;/h3-18,45-46H,43-44H2,1-2H3,(H,51,52,53)(H,54,55,56);;/q;2*+1/p-2
InChIKeyBFLXDTLVLULYPK-UHFFFAOYSA-L
MW890.82 g/mol
LogP-0.61
Rot. Bonds9

About disodium;1-amino-4-[4-[4-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]-2-methoxyphenyl]-3-methoxyanilino]-9,10-dioxoanthracene-2-sulfonate

disodium;1-amino-4-[4-[4-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]-2-methoxyphenyl]-3-methoxyanilino]-9,10-dioxoanthracene-2-sulfonate (PubChem CID 71625499) has the molecular formula C42H28N4Na2O12S2 and a molecular weight of 890.82 g/mol. Its IUPAC name is disodium;1-amino-4-[4-[4-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]-2-methoxyphenyl]-3-methoxyanilino]-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Namedisodium;1-amino-4-[4-[4-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]-2-methoxyphenyl]-3-methoxyanilino]-9,10-dioxoanthracene-2-sulfonate
PubChem CID71625499
Molecular FormulaC42H28N4Na2O12S2
Molecular Weight890.82 g/mol
Exact Mass890.09
IUPAC Namedisodium;1-amino-4-[4-[4-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]-2-methoxyphenyl]-3-methoxyanilino]-9,10-dioxoanthracene-2-sulfonate
SMILESCOc1cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)ccc1-c1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1OC.[Na+].[Na+]
InChIInChI=1S/C42H30N4O12S2.2Na/c1-57-29-15-19(45-27-17-31(59(51,52)53)37(43)35-33(27)39(47)23-7-3-5-9-25(23)41(35)49)11-13-21(29)22-14-12-20(16-30(22)58-2)46-28-18-32(60(54,55)56)38(44)36-34(28)40(48)24-8-4-6-10-26(24)42(36)50;;/h3-18,45-46H,43-44H2,1-2H3,(H,51,52,53)(H,54,55,56);;/q;2*+1/p-2
InChIKeyBFLXDTLVLULYPK-UHFFFAOYSA-L
XLogP-0.61
TPSA277.24 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.82
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze disodium;1-amino-4-[4-[4-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]-2-methoxyphenyl]-3-methoxyanilino]-9,10-dioxoanthracene-2-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;1-amino-4-[4-[4-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]-2-methoxyphenyl]-3-methoxyanilino]-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of disodium;1-amino-4-[4-[4-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]-2-methoxyphenyl]-3-methoxyanilino]-9,10-dioxoanthracene-2-sulfonate (CID 71625499) is disodium;1-amino-4-[4-[4-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]-2-methoxyphenyl]-3-methoxyanilino]-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for disodium;1-amino-4-[4-[4-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]-2-methoxyphenyl]-3-methoxyanilino]-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for disodium;1-amino-4-[4-[4-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]-2-methoxyphenyl]-3-methoxyanilino]-9,10-dioxoanthracene-2-sulfonate is COc1cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)ccc1-c1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1OC.[Na+].[Na+].
What is the InChIKey of disodium;1-amino-4-[4-[4-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]-2-methoxyphenyl]-3-methoxyanilino]-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is BFLXDTLVLULYPK-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H30N4O12S2.2Na/c1-57-29-15-19(45-27-17-31(59(51,52)53)37(43)35-33(27)39(47)23-7-3-5-9-25(23)41(35)49)11-13-21(29)22-14-12-20(16-30(22)58-2)46-28-18-32(60(54,55)56)38(44)36-34(28)40(48)24-8-4-6-10-26(24)42(36)50;;/h3-18,45-46H,43-44H2,1-2H3,(H,51,52,53)(H,54,55,56);;/q;2*+1/p-2.
What are the key properties of disodium;1-amino-4-[4-[4-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]-2-methoxyphenyl]-3-methoxyanilino]-9,10-dioxoanthracene-2-sulfonate?
disodium;1-amino-4-[4-[4-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]-2-methoxyphenyl]-3-methoxyanilino]-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 890.82 g/mol, XLogP of -0.61, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-amino-4-[4-[4-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]-2-methoxyphenyl]-3-methoxyanilino]-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 71625499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).