2-[6,14,17-tris(2-hydrazinyl-2-oxoethyl)-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]acetohydrazide

C26H42N14O4 — CID 102476630

IUPAC2-[6,14,17-tris(2-hydrazinyl-2-oxoethyl)-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]acetohydrazide
SMILESNNC(=O)CN1CCN(CC(=O)NN)Cc2cccc(n2)CN(CC(=O)NN)CCN(CC(=O)NN)Cc2cccc(n2)C1
InChIInChI=1S/C26H42N14O4/c27-33-23(41)15-37-7-9-39(17-25(43)35-29)13-21-5-2-6-22(32-21)14-40(18-26(44)36-30)10-8-38(16-24(42)34-28)12-20-4-1-3-19(11-37)31-20/h1-6H,7-18,27-30H2,(H,33,41)(H,34,42)(H,35,43)(H,36,44)
InChIKeyZAVMOGJHVKLXLV-UHFFFAOYSA-N
MW614.72 g/mol
LogP-4.64
Rot. Bonds8

About 2-[6,14,17-tris(2-hydrazinyl-2-oxoethyl)-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]acetohydrazide

2-[6,14,17-tris(2-hydrazinyl-2-oxoethyl)-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]acetohydrazide (PubChem CID 102476630) has the molecular formula C26H42N14O4 and a molecular weight of 614.72 g/mol. Its IUPAC name is 2-[6,14,17-tris(2-hydrazinyl-2-oxoethyl)-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]acetohydrazide.

Molecular Properties

Compound Name2-[6,14,17-tris(2-hydrazinyl-2-oxoethyl)-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]acetohydrazide
PubChem CID102476630
Molecular FormulaC26H42N14O4
Molecular Weight614.72 g/mol
Exact Mass614.35
IUPAC Name2-[6,14,17-tris(2-hydrazinyl-2-oxoethyl)-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]acetohydrazide
SMILESNNC(=O)CN1CCN(CC(=O)NN)Cc2cccc(n2)CN(CC(=O)NN)CCN(CC(=O)NN)Cc2cccc(n2)C1
InChIInChI=1S/C26H42N14O4/c27-33-23(41)15-37-7-9-39(17-25(43)35-29)13-21-5-2-6-22(32-21)14-40(18-26(44)36-30)10-8-38(16-24(42)34-28)12-20-4-1-3-19(11-37)31-20/h1-6H,7-18,27-30H2,(H,33,41)(H,34,42)(H,35,43)(H,36,44)
InChIKeyZAVMOGJHVKLXLV-UHFFFAOYSA-N
XLogP-4.64
TPSA259.22 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.72
LogP ≤ 5-4.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6,14,17-tris(2-hydrazinyl-2-oxoethyl)-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]acetohydrazide?
The IUPAC name of 2-[6,14,17-tris(2-hydrazinyl-2-oxoethyl)-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]acetohydrazide (CID 102476630) is 2-[6,14,17-tris(2-hydrazinyl-2-oxoethyl)-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]acetohydrazide.
What is the SMILES notation for 2-[6,14,17-tris(2-hydrazinyl-2-oxoethyl)-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]acetohydrazide?
The canonical SMILES for 2-[6,14,17-tris(2-hydrazinyl-2-oxoethyl)-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]acetohydrazide is NNC(=O)CN1CCN(CC(=O)NN)Cc2cccc(n2)CN(CC(=O)NN)CCN(CC(=O)NN)Cc2cccc(n2)C1.
What is the InChIKey of 2-[6,14,17-tris(2-hydrazinyl-2-oxoethyl)-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]acetohydrazide?
The InChIKey is ZAVMOGJHVKLXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N14O4/c27-33-23(41)15-37-7-9-39(17-25(43)35-29)13-21-5-2-6-22(32-21)14-40(18-26(44)36-30)10-8-38(16-24(42)34-28)12-20-4-1-3-19(11-37)31-20/h1-6H,7-18,27-30H2,(H,33,41)(H,34,42)(H,35,43)(H,36,44).
What are the key properties of 2-[6,14,17-tris(2-hydrazinyl-2-oxoethyl)-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]acetohydrazide?
2-[6,14,17-tris(2-hydrazinyl-2-oxoethyl)-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]acetohydrazide has a molecular weight of 614.72 g/mol, XLogP of -4.64, 8 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,14,17-tris(2-hydrazinyl-2-oxoethyl)-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaen-3-yl]acetohydrazide is sourced from PubChem (CID 102476630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).