azanium 2-[(16-ethoxycarbonyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-5-methylbenzenesulfonate

C27H25N3O7S — CID 71432180

IUPACazanium 2-[(16-ethoxycarbonyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-5-methylbenzenesulfonate
SMILESCCOC(=O)c1c2c3c(c(Nc4ccc(C)cc4S(=O)(=O)[O-])ccc3n(C)c1=O)C(=O)c1ccccc1-2.[NH4+]
InChIInChI=1S/C27H22N2O7S.H3N/c1-4-36-27(32)24-21-15-7-5-6-8-16(15)25(30)22-18(11-12-19(23(21)22)29(3)26(24)31)28-17-10-9-14(2)13-20(17)37(33,34)35;/h5-13,28H,4H2,1-3H3,(H,33,34,35);1H3
InChIKeyQVXNYPRHFHUQPZ-UHFFFAOYSA-N
MW535.58 g/mol
LogP4.26
Rot. Bonds5

About azanium 2-[(16-ethoxycarbonyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-5-methylbenzenesulfonate

azanium 2-[(16-ethoxycarbonyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-5-methylbenzenesulfonate (PubChem CID 71432180) has the molecular formula C27H25N3O7S and a molecular weight of 535.58 g/mol. Its IUPAC name is azanium 2-[(16-ethoxycarbonyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-5-methylbenzenesulfonate.

Molecular Properties

Compound Nameazanium 2-[(16-ethoxycarbonyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-5-methylbenzenesulfonate
PubChem CID71432180
Molecular FormulaC27H25N3O7S
Molecular Weight535.58 g/mol
Exact Mass535.14
IUPAC Nameazanium 2-[(16-ethoxycarbonyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-5-methylbenzenesulfonate
SMILESCCOC(=O)c1c2c3c(c(Nc4ccc(C)cc4S(=O)(=O)[O-])ccc3n(C)c1=O)C(=O)c1ccccc1-2.[NH4+]
InChIInChI=1S/C27H22N2O7S.H3N/c1-4-36-27(32)24-21-15-7-5-6-8-16(15)25(30)22-18(11-12-19(23(21)22)29(3)26(24)31)28-17-10-9-14(2)13-20(17)37(33,34)35;/h5-13,28H,4H2,1-3H3,(H,33,34,35);1H3
InChIKeyQVXNYPRHFHUQPZ-UHFFFAOYSA-N
XLogP4.26
TPSA171.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.58
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze azanium 2-[(16-ethoxycarbonyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-5-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of azanium 2-[(16-ethoxycarbonyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-5-methylbenzenesulfonate?
The IUPAC name of azanium 2-[(16-ethoxycarbonyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-5-methylbenzenesulfonate (CID 71432180) is azanium 2-[(16-ethoxycarbonyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-5-methylbenzenesulfonate.
What is the SMILES notation for azanium 2-[(16-ethoxycarbonyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-5-methylbenzenesulfonate?
The canonical SMILES for azanium 2-[(16-ethoxycarbonyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-5-methylbenzenesulfonate is CCOC(=O)c1c2c3c(c(Nc4ccc(C)cc4S(=O)(=O)[O-])ccc3n(C)c1=O)C(=O)c1ccccc1-2.[NH4+].
What is the InChIKey of azanium 2-[(16-ethoxycarbonyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-5-methylbenzenesulfonate?
The InChIKey is QVXNYPRHFHUQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O7S.H3N/c1-4-36-27(32)24-21-15-7-5-6-8-16(15)25(30)22-18(11-12-19(23(21)22)29(3)26(24)31)28-17-10-9-14(2)13-20(17)37(33,34)35;/h5-13,28H,4H2,1-3H3,(H,33,34,35);1H3.
What are the key properties of azanium 2-[(16-ethoxycarbonyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-5-methylbenzenesulfonate?
azanium 2-[(16-ethoxycarbonyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-5-methylbenzenesulfonate has a molecular weight of 535.58 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-[(16-ethoxycarbonyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-5-methylbenzenesulfonate is sourced from PubChem (CID 71432180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).