tetrasodium;7-[[4-[[3-[[5-[[5-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoylamino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonate

C43H34N12Na4O17S4 — CID 12020802

IUPACtetrasodium;7-[[4-[[3-[[5-[[5-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoylamino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonate
SMILESCn1cc(NC(=O)c2cc(NC(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5ccc6cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c6c5)n(C)c4)n(C)n3)nn2C)cc1C(=O)Nc1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C43H38N12O17S4.4Na/c1-52-19-25(13-31(52)39(56)44-23-7-5-21-9-27(73(61,62)63)15-35(29(21)11-23)75(67,68)69)46-41(58)33-17-37(50-54(33)3)48-43(60)49-38-18-34(55(4)51-38)42(59)47-26-14-32(53(2)20-26)40(57)45-24-8-6-22-10-28(74(64,65)66)16-36(30(22)12-24)76(70,71)72;;;;/h5-20H,1-4H3,(H,44,56)(H,45,57)(H,46,58)(H,47,59)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,48,49,50,51,60);;;;/q;4*+1/p-4
InChIKeyDIKYZKOXJNOVSF-UHFFFAOYSA-J
MW1211.04 g/mol
LogP-9.58
Rot. Bonds14

About tetrasodium;7-[[4-[[3-[[5-[[5-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoylamino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonate

tetrasodium;7-[[4-[[3-[[5-[[5-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoylamino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonate (PubChem CID 12020802) has the molecular formula C43H34N12Na4O17S4 and a molecular weight of 1211.04 g/mol. Its IUPAC name is tetrasodium;7-[[4-[[3-[[5-[[5-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoylamino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonate.

Molecular Properties

Compound Nametetrasodium;7-[[4-[[3-[[5-[[5-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoylamino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonate
PubChem CID12020802
Molecular FormulaC43H34N12Na4O17S4
Molecular Weight1211.04 g/mol
Exact Mass1210.06
IUPAC Nametetrasodium;7-[[4-[[3-[[5-[[5-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoylamino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonate
SMILESCn1cc(NC(=O)c2cc(NC(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5ccc6cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c6c5)n(C)c4)n(C)n3)nn2C)cc1C(=O)Nc1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C43H38N12O17S4.4Na/c1-52-19-25(13-31(52)39(56)44-23-7-5-21-9-27(73(61,62)63)15-35(29(21)11-23)75(67,68)69)46-41(58)33-17-37(50-54(33)3)48-43(60)49-38-18-34(55(4)51-38)42(59)47-26-14-32(53(2)20-26)40(57)45-24-8-6-22-10-28(74(64,65)66)16-36(30(22)12-24)76(70,71)72;;;;/h5-20H,1-4H3,(H,44,56)(H,45,57)(H,46,58)(H,47,59)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,48,49,50,51,60);;;;/q;4*+1/p-4
InChIKeyDIKYZKOXJNOVSF-UHFFFAOYSA-J
XLogP-9.58
TPSA431.83 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001211.04
LogP ≤ 5-9.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze tetrasodium;7-[[4-[[3-[[5-[[5-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoylamino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;7-[[4-[[3-[[5-[[5-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoylamino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonate?
The IUPAC name of tetrasodium;7-[[4-[[3-[[5-[[5-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoylamino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonate (CID 12020802) is tetrasodium;7-[[4-[[3-[[5-[[5-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoylamino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonate.
What is the SMILES notation for tetrasodium;7-[[4-[[3-[[5-[[5-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoylamino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonate?
The canonical SMILES for tetrasodium;7-[[4-[[3-[[5-[[5-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoylamino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonate is Cn1cc(NC(=O)c2cc(NC(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5ccc6cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c6c5)n(C)c4)n(C)n3)nn2C)cc1C(=O)Nc1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;7-[[4-[[3-[[5-[[5-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoylamino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonate?
The InChIKey is DIKYZKOXJNOVSF-UHFFFAOYSA-J. The full InChI is InChI=1S/C43H38N12O17S4.4Na/c1-52-19-25(13-31(52)39(56)44-23-7-5-21-9-27(73(61,62)63)15-35(29(21)11-23)75(67,68)69)46-41(58)33-17-37(50-54(33)3)48-43(60)49-38-18-34(55(4)51-38)42(59)47-26-14-32(53(2)20-26)40(57)45-24-8-6-22-10-28(74(64,65)66)16-36(30(22)12-24)76(70,71)72;;;;/h5-20H,1-4H3,(H,44,56)(H,45,57)(H,46,58)(H,47,59)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,48,49,50,51,60);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;7-[[4-[[3-[[5-[[5-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoylamino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonate?
tetrasodium;7-[[4-[[3-[[5-[[5-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoylamino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonate has a molecular weight of 1211.04 g/mol, XLogP of -9.58, 14 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;7-[[4-[[3-[[5-[[5-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoylamino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonate is sourced from PubChem (CID 12020802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).