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

C33H45N7O11S2 — CID 139146979

IUPACbis(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
SMILESCO.Cc1cc(=O)oc2c3c4c(cc12)CCCN4CCC3.NC(N)=[NH2+].NC(N)=[NH2+].O=S(=O)([O-])c1ccc(OCCOc2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C16H17NO2.C14H14O8S2.2CH5N3.CH4O/c1-10-8-14(18)19-16-12-5-3-7-17-6-2-4-11(15(12)17)9-13(10)16;15-23(16,17)13-5-1-11(2-6-13)21-9-10-22-12-3-7-14(8-4-12)24(18,19)20;2*2-1(3)4;1-2/h8-9H,2-7H2,1H3;1-8H,9-10H2,(H,15,16,17)(H,18,19,20);2*(H5,2,3,4);2H,1H3
InChIKeyFBXQHFAAYSXNFJ-UHFFFAOYSA-N
MW779.90 g/mol
LogP-2.60
Rot. Bonds7

About 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

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 (PubChem CID 139146979) has the molecular formula C33H45N7O11S2 and a molecular weight of 779.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID139146979
Molecular FormulaC33H45N7O11S2
Molecular Weight779.90 g/mol
Exact Mass779.26
IUPAC Namebis(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
SMILESCO.Cc1cc(=O)oc2c3c4c(cc12)CCCN4CCC3.NC(N)=[NH2+].NC(N)=[NH2+].O=S(=O)([O-])c1ccc(OCCOc2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C16H17NO2.C14H14O8S2.2CH5N3.CH4O/c1-10-8-14(18)19-16-12-5-3-7-17-6-2-4-11(15(12)17)9-13(10)16;15-23(16,17)13-5-1-11(2-6-13)21-9-10-22-12-3-7-14(8-4-12)24(18,19)20;2*2-1(3)4;1-2/h8-9H,2-7H2,1H3;1-8H,9-10H2,(H,15,16,17)(H,18,19,20);2*(H5,2,3,4);2H,1H3
InChIKeyFBXQHFAAYSXNFJ-UHFFFAOYSA-N
XLogP-2.60
TPSA341.80 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.90
LogP ≤ 5-2.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO.Cc1cc(=O)oc2c3c4c(cc12)CCCN4CCC3.NC(N)=[NH2+].NC(N)=[NH2+].O=S(=O)([O-])c1ccc(OCCOc2ccc(S(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of 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?
The InChIKey is FBXQHFAAYSXNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2.C14H14O8S2.2CH5N3.CH4O/c1-10-8-14(18)19-16-12-5-3-7-17-6-2-4-11(15(12)17)9-13(10)16;15-23(16,17)13-5-1-11(2-6-13)21-9-10-22-12-3-7-14(8-4-12)24(18,19)20;2*2-1(3)4;1-2/h8-9H,2-7H2,1H3;1-8H,9-10H2,(H,15,16,17)(H,18,19,20);2*(H5,2,3,4);2H,1H3.
What are the key properties of 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?
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 has a molecular weight of 779.90 g/mol, XLogP of -2.60, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139146979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).