11,18-diamino-9,20-dioxo-12,17-disulfoheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10(28),11,13,15,17,19(27),21(26),22,24-tridecaene-5,24-dicarboxylic acid

C30H16N2O12S2 — CID 176892419

IUPAC11,18-diamino-9,20-dioxo-12,17-disulfoheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10(28),11,13,15,17,19(27),21(26),22,24-tridecaene-5,24-dicarboxylic acid
SMILESNc1c(S(=O)(=O)O)cc2c3cc(S(=O)(=O)O)c(N)c4c(=O)c5ccc(C(=O)O)cc5c(c43)c3c4cc(C(=O)O)ccc4c(=O)c1c23
InChIInChI=1S/C30H16N2O12S2/c31-25-17(45(39,40)41)7-15-16-8-18(46(42,43)44)26(32)24-22(16)20(14-6-10(30(37)38)2-4-12(14)28(24)34)19-13-5-9(29(35)36)1-3-11(13)27(33)23(25)21(15)19/h1-8H,31-32H2,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)
InChIKeyVWQYOKSGFUYVHA-UHFFFAOYSA-N
MW660.59 g/mol
LogP3.26
Rot. Bonds4

About 11,18-diamino-9,20-dioxo-12,17-disulfoheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10(28),11,13,15,17,19(27),21(26),22,24-tridecaene-5,24-dicarboxylic acid

11,18-diamino-9,20-dioxo-12,17-disulfoheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10(28),11,13,15,17,19(27),21(26),22,24-tridecaene-5,24-dicarboxylic acid (PubChem CID 176892419) has the molecular formula C30H16N2O12S2 and a molecular weight of 660.59 g/mol. Its IUPAC name is 11,18-diamino-9,20-dioxo-12,17-disulfoheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10(28),11,13,15,17,19(27),21(26),22,24-tridecaene-5,24-dicarboxylic acid.

Molecular Properties

Compound Name11,18-diamino-9,20-dioxo-12,17-disulfoheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10(28),11,13,15,17,19(27),21(26),22,24-tridecaene-5,24-dicarboxylic acid
PubChem CID176892419
Molecular FormulaC30H16N2O12S2
Molecular Weight660.59 g/mol
Exact Mass660.01
IUPAC Name11,18-diamino-9,20-dioxo-12,17-disulfoheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10(28),11,13,15,17,19(27),21(26),22,24-tridecaene-5,24-dicarboxylic acid
SMILESNc1c(S(=O)(=O)O)cc2c3cc(S(=O)(=O)O)c(N)c4c(=O)c5ccc(C(=O)O)cc5c(c43)c3c4cc(C(=O)O)ccc4c(=O)c1c23
InChIInChI=1S/C30H16N2O12S2/c31-25-17(45(39,40)41)7-15-16-8-18(46(42,43)44)26(32)24-22(16)20(14-6-10(30(37)38)2-4-12(14)28(24)34)19-13-5-9(29(35)36)1-3-11(13)27(33)23(25)21(15)19/h1-8H,31-32H2,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)
InChIKeyVWQYOKSGFUYVHA-UHFFFAOYSA-N
XLogP3.26
TPSA269.52 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.59
LogP ≤ 53.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 11,18-diamino-9,20-dioxo-12,17-disulfoheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10(28),11,13,15,17,19(27),21(26),22,24-tridecaene-5,24-dicarboxylic acid with MolForge

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Related Compounds

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sodium;4,8-disulfonaphthalene-2,6-dicarboxylic acid;hydride
CID 173045558
5,6-diaminonaphthalene-2-carboxylic acid
CID 23293419
potassium;hydride;3-hydroxy-4-sulfobenzoic acid
CID 173217056
sodium;hydride;2-sulfoterephthalic acid
CID 173004511
4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid
CID 25114303
4-sulfonaphthalene-2,7-dicarboxylic acid;5-(4-sulfophenoxy)benzene-1,3-dicarboxylic acid
CID 87214682
CID 159749157
CID 159749157
5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-carboxynaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 135827510
8-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[(2-carboxy-4-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid
CID 135827511
9,10-dioxo-6-sulfoanthracene-2-carboxylic acid
CID 20530067

Frequently Asked Questions

What is the IUPAC name of 11,18-diamino-9,20-dioxo-12,17-disulfoheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10(28),11,13,15,17,19(27),21(26),22,24-tridecaene-5,24-dicarboxylic acid?
The IUPAC name of 11,18-diamino-9,20-dioxo-12,17-disulfoheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10(28),11,13,15,17,19(27),21(26),22,24-tridecaene-5,24-dicarboxylic acid (CID 176892419) is 11,18-diamino-9,20-dioxo-12,17-disulfoheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10(28),11,13,15,17,19(27),21(26),22,24-tridecaene-5,24-dicarboxylic acid.
What is the SMILES notation for 11,18-diamino-9,20-dioxo-12,17-disulfoheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10(28),11,13,15,17,19(27),21(26),22,24-tridecaene-5,24-dicarboxylic acid?
The canonical SMILES for 11,18-diamino-9,20-dioxo-12,17-disulfoheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10(28),11,13,15,17,19(27),21(26),22,24-tridecaene-5,24-dicarboxylic acid is Nc1c(S(=O)(=O)O)cc2c3cc(S(=O)(=O)O)c(N)c4c(=O)c5ccc(C(=O)O)cc5c(c43)c3c4cc(C(=O)O)ccc4c(=O)c1c23.
What is the InChIKey of 11,18-diamino-9,20-dioxo-12,17-disulfoheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10(28),11,13,15,17,19(27),21(26),22,24-tridecaene-5,24-dicarboxylic acid?
The InChIKey is VWQYOKSGFUYVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16N2O12S2/c31-25-17(45(39,40)41)7-15-16-8-18(46(42,43)44)26(32)24-22(16)20(14-6-10(30(37)38)2-4-12(14)28(24)34)19-13-5-9(29(35)36)1-3-11(13)27(33)23(25)21(15)19/h1-8H,31-32H2,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44).
What are the key properties of 11,18-diamino-9,20-dioxo-12,17-disulfoheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10(28),11,13,15,17,19(27),21(26),22,24-tridecaene-5,24-dicarboxylic acid?
11,18-diamino-9,20-dioxo-12,17-disulfoheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10(28),11,13,15,17,19(27),21(26),22,24-tridecaene-5,24-dicarboxylic acid has a molecular weight of 660.59 g/mol, XLogP of 3.26, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11,18-diamino-9,20-dioxo-12,17-disulfoheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10(28),11,13,15,17,19(27),21(26),22,24-tridecaene-5,24-dicarboxylic acid is sourced from PubChem (CID 176892419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).