2-[2-[2-[bis(2-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide

C18H34N12O6 — CID 23557820

IUPAC2-[2-[2-[bis(2-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide
SMILESNNC(=O)CN(CCN(CCN(CC(=O)NN)CC(=O)NN)CCN1C(=O)C=CC1=O)CC(=O)NN
InChIInChI=1S/C18H34N12O6/c19-23-13(31)9-28(10-14(32)24-20)5-3-27(7-8-30-17(35)1-2-18(30)36)4-6-29(11-15(33)25-21)12-16(34)26-22/h1-2H,3-12,19-22H2,(H,23,31)(H,24,32)(H,25,33)(H,26,34)
InChIKeyJSDXIRJEBBYWTO-UHFFFAOYSA-N
MW514.55 g/mol
LogP-7.22
Rot. Bonds17

About 2-[2-[2-[bis(2-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide

2-[2-[2-[bis(2-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide (PubChem CID 23557820) has the molecular formula C18H34N12O6 and a molecular weight of 514.55 g/mol. Its IUPAC name is 2-[2-[2-[bis(2-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide.

Molecular Properties

Compound Name2-[2-[2-[bis(2-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide
PubChem CID23557820
Molecular FormulaC18H34N12O6
Molecular Weight514.55 g/mol
Exact Mass514.27
IUPAC Name2-[2-[2-[bis(2-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide
SMILESNNC(=O)CN(CCN(CCN(CC(=O)NN)CC(=O)NN)CCN1C(=O)C=CC1=O)CC(=O)NN
InChIInChI=1S/C18H34N12O6/c19-23-13(31)9-28(10-14(32)24-20)5-3-27(7-8-30-17(35)1-2-18(30)36)4-6-29(11-15(33)25-21)12-16(34)26-22/h1-2H,3-12,19-22H2,(H,23,31)(H,24,32)(H,25,33)(H,26,34)
InChIKeyJSDXIRJEBBYWTO-UHFFFAOYSA-N
XLogP-7.22
TPSA267.58 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 5-7.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[bis(2-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide?
The IUPAC name of 2-[2-[2-[bis(2-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide (CID 23557820) is 2-[2-[2-[bis(2-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide.
What is the SMILES notation for 2-[2-[2-[bis(2-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide?
The canonical SMILES for 2-[2-[2-[bis(2-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide is NNC(=O)CN(CCN(CCN(CC(=O)NN)CC(=O)NN)CCN1C(=O)C=CC1=O)CC(=O)NN.
What is the InChIKey of 2-[2-[2-[bis(2-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide?
The InChIKey is JSDXIRJEBBYWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N12O6/c19-23-13(31)9-28(10-14(32)24-20)5-3-27(7-8-30-17(35)1-2-18(30)36)4-6-29(11-15(33)25-21)12-16(34)26-22/h1-2H,3-12,19-22H2,(H,23,31)(H,24,32)(H,25,33)(H,26,34).
What are the key properties of 2-[2-[2-[bis(2-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide?
2-[2-[2-[bis(2-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide has a molecular weight of 514.55 g/mol, XLogP of -7.22, 17 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[bis(2-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide is sourced from PubChem (CID 23557820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).