2-[(Z)-[[5-[2-[[(Z)-8-(methylamino)dodec-7-enoyl]amino]ethylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid

C30H41F3N6O7S — CID 90924006

IUPAC2-[(Z)-[[5-[2-[[(Z)-8-(methylamino)dodec-7-enoyl]amino]ethylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid
SMILESCCCC/C(=C/CCCCCC(=O)NCCNC(=O)c1ccc(N/N=C\c2ccccc2S(=O)(=O)O)nc1)NC.O=C(O)C(F)(F)F
InChIInChI=1S/C28H40N6O5S.C2HF3O2/c1-3-4-12-24(29-2)13-7-5-6-8-15-27(35)30-18-19-31-28(36)23-16-17-26(32-20-23)34-33-21-22-11-9-10-14-25(22)40(37,38)39;3-2(4,5)1(6)7/h9-11,13-14,16-17,20-21,29H,3-8,12,15,18-19H2,1-2H3,(H,30,35)(H,31,36)(H,32,34)(H,37,38,39);(H,6,7)/b24-13-,33-21-;
InChIKeyIKGVTUFNXFTWPN-KKIPDESRSA-N
MW686.75 g/mol
LogP4.50
Rot. Bonds18

About 2-[(Z)-[[5-[2-[[(Z)-8-(methylamino)dodec-7-enoyl]amino]ethylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid

2-[(Z)-[[5-[2-[[(Z)-8-(methylamino)dodec-7-enoyl]amino]ethylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid (PubChem CID 90924006) has the molecular formula C30H41F3N6O7S and a molecular weight of 686.75 g/mol. Its IUPAC name is 2-[(Z)-[[5-[2-[[(Z)-8-(methylamino)dodec-7-enoyl]amino]ethylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(Z)-[[5-[2-[[(Z)-8-(methylamino)dodec-7-enoyl]amino]ethylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid
PubChem CID90924006
Molecular FormulaC30H41F3N6O7S
Molecular Weight686.75 g/mol
Exact Mass686.27
IUPAC Name2-[(Z)-[[5-[2-[[(Z)-8-(methylamino)dodec-7-enoyl]amino]ethylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid
SMILESCCCC/C(=C/CCCCCC(=O)NCCNC(=O)c1ccc(N/N=C\c2ccccc2S(=O)(=O)O)nc1)NC.O=C(O)C(F)(F)F
InChIInChI=1S/C28H40N6O5S.C2HF3O2/c1-3-4-12-24(29-2)13-7-5-6-8-15-27(35)30-18-19-31-28(36)23-16-17-26(32-20-23)34-33-21-22-11-9-10-14-25(22)40(37,38)39;3-2(4,5)1(6)7/h9-11,13-14,16-17,20-21,29H,3-8,12,15,18-19H2,1-2H3,(H,30,35)(H,31,36)(H,32,34)(H,37,38,39);(H,6,7)/b24-13-,33-21-;
InChIKeyIKGVTUFNXFTWPN-KKIPDESRSA-N
XLogP4.50
TPSA199.18 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.75
LogP ≤ 54.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[[5-[2-[[(Z)-8-(methylamino)dodec-7-enoyl]amino]ethylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(Z)-[[5-[2-[[(Z)-8-(methylamino)dodec-7-enoyl]amino]ethylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid (CID 90924006) is 2-[(Z)-[[5-[2-[[(Z)-8-(methylamino)dodec-7-enoyl]amino]ethylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(Z)-[[5-[2-[[(Z)-8-(methylamino)dodec-7-enoyl]amino]ethylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(Z)-[[5-[2-[[(Z)-8-(methylamino)dodec-7-enoyl]amino]ethylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid is CCCC/C(=C/CCCCCC(=O)NCCNC(=O)c1ccc(N/N=C\c2ccccc2S(=O)(=O)O)nc1)NC.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(Z)-[[5-[2-[[(Z)-8-(methylamino)dodec-7-enoyl]amino]ethylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IKGVTUFNXFTWPN-KKIPDESRSA-N. The full InChI is InChI=1S/C28H40N6O5S.C2HF3O2/c1-3-4-12-24(29-2)13-7-5-6-8-15-27(35)30-18-19-31-28(36)23-16-17-26(32-20-23)34-33-21-22-11-9-10-14-25(22)40(37,38)39;3-2(4,5)1(6)7/h9-11,13-14,16-17,20-21,29H,3-8,12,15,18-19H2,1-2H3,(H,30,35)(H,31,36)(H,32,34)(H,37,38,39);(H,6,7)/b24-13-,33-21-;.
What are the key properties of 2-[(Z)-[[5-[2-[[(Z)-8-(methylamino)dodec-7-enoyl]amino]ethylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid?
2-[(Z)-[[5-[2-[[(Z)-8-(methylamino)dodec-7-enoyl]amino]ethylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid has a molecular weight of 686.75 g/mol, XLogP of 4.50, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[[5-[2-[[(Z)-8-(methylamino)dodec-7-enoyl]amino]ethylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90924006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).