tetrasodium;1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide

C34H34N8Na4O12 — CID 3036117

IUPACtetrasodium;1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide
SMILESO=C(NCCCN(CCCCN(CCCNC(=O)c1cccc(=O)n1[O-])C(=O)c1cccc(=O)n1[O-])C(=O)c1cccc(=O)n1[O-])c1cccc(=O)n1[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C34H34N8O12.4Na/c43-27-13-3-9-23(39(27)51)31(47)35-17-7-21-37(33(49)25-11-5-15-29(45)41(25)53)19-1-2-20-38(34(50)26-12-6-16-30(46)42(26)54)22-8-18-36-32(48)24-10-4-14-28(44)40(24)52;;;;/h3-6,9-16H,1-2,7-8,17-22H2,(H,35,47)(H,36,48);;;;/q-4;4*+1
InChIKeyJGYKVFQKYFFRAS-UHFFFAOYSA-N
MW838.65 g/mol
LogP-12.26
Rot. Bonds17

About tetrasodium;1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide

tetrasodium;1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide (PubChem CID 3036117) has the molecular formula C34H34N8Na4O12 and a molecular weight of 838.65 g/mol. Its IUPAC name is tetrasodium;1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide.

Molecular Properties

Compound Nametetrasodium;1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide
PubChem CID3036117
Molecular FormulaC34H34N8Na4O12
Molecular Weight838.65 g/mol
Exact Mass838.19
IUPAC Nametetrasodium;1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide
SMILESO=C(NCCCN(CCCCN(CCCNC(=O)c1cccc(=O)n1[O-])C(=O)c1cccc(=O)n1[O-])C(=O)c1cccc(=O)n1[O-])c1cccc(=O)n1[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C34H34N8O12.4Na/c43-27-13-3-9-23(39(27)51)31(47)35-17-7-21-37(33(49)25-11-5-15-29(45)41(25)53)19-1-2-20-38(34(50)26-12-6-16-30(46)42(26)54)22-8-18-36-32(48)24-10-4-14-28(44)40(24)52;;;;/h3-6,9-16H,1-2,7-8,17-22H2,(H,35,47)(H,36,48);;;;/q-4;4*+1
InChIKeyJGYKVFQKYFFRAS-UHFFFAOYSA-N
XLogP-12.26
TPSA279.06 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.65
LogP ≤ 5-12.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide?
The IUPAC name of tetrasodium;1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide (CID 3036117) is tetrasodium;1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide.
What is the SMILES notation for tetrasodium;1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide?
The canonical SMILES for tetrasodium;1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide is O=C(NCCCN(CCCCN(CCCNC(=O)c1cccc(=O)n1[O-])C(=O)c1cccc(=O)n1[O-])C(=O)c1cccc(=O)n1[O-])c1cccc(=O)n1[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide?
The InChIKey is JGYKVFQKYFFRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N8O12.4Na/c43-27-13-3-9-23(39(27)51)31(47)35-17-7-21-37(33(49)25-11-5-15-29(45)41(25)53)19-1-2-20-38(34(50)26-12-6-16-30(46)42(26)54)22-8-18-36-32(48)24-10-4-14-28(44)40(24)52;;;;/h3-6,9-16H,1-2,7-8,17-22H2,(H,35,47)(H,36,48);;;;/q-4;4*+1.
What are the key properties of tetrasodium;1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide?
tetrasodium;1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide has a molecular weight of 838.65 g/mol, XLogP of -12.26, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide is sourced from PubChem (CID 3036117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).