tetrakis(diaminomethylideneazanium);bis(9,10-dioxoanthracene-2,6-disulfonate);bis(7-(ethylamino)-4,6-dimethylchromen-2-one)

C58H66N14O20S4 — CID 139146991

IUPACtetrakis(diaminomethylideneazanium);bis(9,10-dioxoanthracene-2,6-disulfonate);bis(7-(ethylamino)-4,6-dimethylchromen-2-one)
SMILESCCNc1cc2oc(=O)cc(C)c2cc1C.CCNc1cc2oc(=O)cc(C)c2cc1C.NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].O=C1c2ccc(S(=O)(=O)[O-])cc2C(=O)c2ccc(S(=O)(=O)[O-])cc21.O=C1c2ccc(S(=O)(=O)[O-])cc2C(=O)c2ccc(S(=O)(=O)[O-])cc21
InChIInChI=1S/2C14H8O8S2.2C13H15NO2.4CH5N3/c2*15-13-9-3-1-7(23(17,18)19)5-11(9)14(16)10-4-2-8(6-12(10)13)24(20,21)22;2*1-4-14-11-7-12-10(5-9(11)3)8(2)6-13(15)16-12;4*2-1(3)4/h2*1-6H,(H,17,18,19)(H,20,21,22);2*5-7,14H,4H2,1-3H3;4*(H5,2,3,4)
InChIKeyWPQSPPUYALBVBD-UHFFFAOYSA-N
MW1407.51 g/mol
LogP-5.70
Rot. Bonds8

About tetrakis(diaminomethylideneazanium);bis(9,10-dioxoanthracene-2,6-disulfonate);bis(7-(ethylamino)-4,6-dimethylchromen-2-one)

tetrakis(diaminomethylideneazanium);bis(9,10-dioxoanthracene-2,6-disulfonate);bis(7-(ethylamino)-4,6-dimethylchromen-2-one) (PubChem CID 139146991) has the molecular formula C58H66N14O20S4 and a molecular weight of 1407.51 g/mol. Its IUPAC name is tetrakis(diaminomethylideneazanium);bis(9,10-dioxoanthracene-2,6-disulfonate);bis(7-(ethylamino)-4,6-dimethylchromen-2-one).

Molecular Properties

Compound Nametetrakis(diaminomethylideneazanium);bis(9,10-dioxoanthracene-2,6-disulfonate);bis(7-(ethylamino)-4,6-dimethylchromen-2-one)
PubChem CID139146991
Molecular FormulaC58H66N14O20S4
Molecular Weight1407.51 g/mol
Exact Mass1406.35
IUPAC Nametetrakis(diaminomethylideneazanium);bis(9,10-dioxoanthracene-2,6-disulfonate);bis(7-(ethylamino)-4,6-dimethylchromen-2-one)
SMILESCCNc1cc2oc(=O)cc(C)c2cc1C.CCNc1cc2oc(=O)cc(C)c2cc1C.NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].O=C1c2ccc(S(=O)(=O)[O-])cc2C(=O)c2ccc(S(=O)(=O)[O-])cc21.O=C1c2ccc(S(=O)(=O)[O-])cc2C(=O)c2ccc(S(=O)(=O)[O-])cc21
InChIInChI=1S/2C14H8O8S2.2C13H15NO2.4CH5N3/c2*15-13-9-3-1-7(23(17,18)19)5-11(9)14(16)10-4-2-8(6-12(10)13)24(20,21)22;2*1-4-14-11-7-12-10(5-9(11)3)8(2)6-13(15)16-12;4*2-1(3)4/h2*1-6H,(H,17,18,19)(H,20,21,22);2*5-7,14H,4H2,1-3H3;4*(H5,2,3,4)
InChIKeyWPQSPPUYALBVBD-UHFFFAOYSA-N
XLogP-5.70
TPSA692.08 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds8
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001407.51
LogP ≤ 5-5.70
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

7-(ethylamino)-6-methyl-4-phenylchromen-2-one
CID 158924027
N-(4,7-dimethyl-2-oxochromen-6-yl)-4-methylbenzenesulfonamide;ethane
CID 178026568
2-[(4,6-dimethyl-2-oxochromen-7-yl)amino]-2-oxoacetic acid
CID 12906975
4,6-diethyl-7-(ethylamino)chromen-2-one
CID 22476791
7-(diethylamino)-4-methylchromen-2-one sulfate
CID 23622381
7-hydroxy-4-methylchromen-2-one;methanesulfonic acid
CID 88677960
bis(diaminomethylideneazanium);methanol;6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one;4-[2-(4-sulfonatophenoxy)ethoxy]benzenesulfonate
CID 139146979
ethyl 7-(ethylamino)-6-methyl-2-oxochromene-3-carboxylate
CID 12792494
bis(diaminomethylideneazanium);1,5-dimethylnaphthalene;4-(4-sulfonatophenyl)benzenesulfonate
CID 139089092
7-hydroxy-4-methylchromen-2-one;sulfuric acid
CID 87147508
7-(diethylamino)-4,6-dimethylchromen-2-one
CID 11736705
2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 688482

Frequently Asked Questions

What is the IUPAC name of tetrakis(diaminomethylideneazanium);bis(9,10-dioxoanthracene-2,6-disulfonate);bis(7-(ethylamino)-4,6-dimethylchromen-2-one)?
The IUPAC name of tetrakis(diaminomethylideneazanium);bis(9,10-dioxoanthracene-2,6-disulfonate);bis(7-(ethylamino)-4,6-dimethylchromen-2-one) (CID 139146991) is tetrakis(diaminomethylideneazanium);bis(9,10-dioxoanthracene-2,6-disulfonate);bis(7-(ethylamino)-4,6-dimethylchromen-2-one).
What is the SMILES notation for tetrakis(diaminomethylideneazanium);bis(9,10-dioxoanthracene-2,6-disulfonate);bis(7-(ethylamino)-4,6-dimethylchromen-2-one)?
The canonical SMILES for tetrakis(diaminomethylideneazanium);bis(9,10-dioxoanthracene-2,6-disulfonate);bis(7-(ethylamino)-4,6-dimethylchromen-2-one) is CCNc1cc2oc(=O)cc(C)c2cc1C.CCNc1cc2oc(=O)cc(C)c2cc1C.NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].O=C1c2ccc(S(=O)(=O)[O-])cc2C(=O)c2ccc(S(=O)(=O)[O-])cc21.O=C1c2ccc(S(=O)(=O)[O-])cc2C(=O)c2ccc(S(=O)(=O)[O-])cc21.
What is the InChIKey of tetrakis(diaminomethylideneazanium);bis(9,10-dioxoanthracene-2,6-disulfonate);bis(7-(ethylamino)-4,6-dimethylchromen-2-one)?
The InChIKey is WPQSPPUYALBVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H8O8S2.2C13H15NO2.4CH5N3/c2*15-13-9-3-1-7(23(17,18)19)5-11(9)14(16)10-4-2-8(6-12(10)13)24(20,21)22;2*1-4-14-11-7-12-10(5-9(11)3)8(2)6-13(15)16-12;4*2-1(3)4/h2*1-6H,(H,17,18,19)(H,20,21,22);2*5-7,14H,4H2,1-3H3;4*(H5,2,3,4).
What are the key properties of tetrakis(diaminomethylideneazanium);bis(9,10-dioxoanthracene-2,6-disulfonate);bis(7-(ethylamino)-4,6-dimethylchromen-2-one)?
tetrakis(diaminomethylideneazanium);bis(9,10-dioxoanthracene-2,6-disulfonate);bis(7-(ethylamino)-4,6-dimethylchromen-2-one) has a molecular weight of 1407.51 g/mol, XLogP of -5.70, 8 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(diaminomethylideneazanium);bis(9,10-dioxoanthracene-2,6-disulfonate);bis(7-(ethylamino)-4,6-dimethylchromen-2-one) is sourced from PubChem (CID 139146991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).