N-[3-[[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]propyl]-5-(dithiolan-3-yl)pentanamide

C28H41N3O3S2 — CID 88945419

IUPACN-[3-[[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]propyl]-5-(dithiolan-3-yl)pentanamide
SMILESC=CC(/C=C/c1ccc(N(CCO)CCO)cc1)=C\C=N\CCCNC(=O)CCCCC1CCSS1
InChIInChI=1S/C28H41N3O3S2/c1-2-24(8-9-25-10-12-26(13-11-25)31(19-21-32)20-22-33)14-18-29-16-5-17-30-28(34)7-4-3-6-27-15-23-35-36-27/h2,8-14,18,27,32-33H,1,3-7,15-17,19-23H2,(H,30,34)/b9-8+,24-14+,29-18+
InChIKeyYGVKGJABAKODFW-KMJWWHGXSA-N
MW531.79 g/mol
LogP4.89
Rot. Bonds18

About N-[3-[[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]propyl]-5-(dithiolan-3-yl)pentanamide

N-[3-[[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]propyl]-5-(dithiolan-3-yl)pentanamide (PubChem CID 88945419) has the molecular formula C28H41N3O3S2 and a molecular weight of 531.79 g/mol. Its IUPAC name is N-[3-[[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]propyl]-5-(dithiolan-3-yl)pentanamide.

Molecular Properties

Compound NameN-[3-[[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]propyl]-5-(dithiolan-3-yl)pentanamide
PubChem CID88945419
Molecular FormulaC28H41N3O3S2
Molecular Weight531.79 g/mol
Exact Mass531.26
IUPAC NameN-[3-[[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]propyl]-5-(dithiolan-3-yl)pentanamide
SMILESC=CC(/C=C/c1ccc(N(CCO)CCO)cc1)=C\C=N\CCCNC(=O)CCCCC1CCSS1
InChIInChI=1S/C28H41N3O3S2/c1-2-24(8-9-25-10-12-26(13-11-25)31(19-21-32)20-22-33)14-18-29-16-5-17-30-28(34)7-4-3-6-27-15-23-35-36-27/h2,8-14,18,27,32-33H,1,3-7,15-17,19-23H2,(H,30,34)/b9-8+,24-14+,29-18+
InChIKeyYGVKGJABAKODFW-KMJWWHGXSA-N
XLogP4.89
TPSA85.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.79
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]propyl]-5-(dithiolan-3-yl)pentanamide?
The IUPAC name of N-[3-[[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]propyl]-5-(dithiolan-3-yl)pentanamide (CID 88945419) is N-[3-[[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]propyl]-5-(dithiolan-3-yl)pentanamide.
What is the SMILES notation for N-[3-[[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]propyl]-5-(dithiolan-3-yl)pentanamide?
The canonical SMILES for N-[3-[[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]propyl]-5-(dithiolan-3-yl)pentanamide is C=CC(/C=C/c1ccc(N(CCO)CCO)cc1)=C\C=N\CCCNC(=O)CCCCC1CCSS1.
What is the InChIKey of N-[3-[[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]propyl]-5-(dithiolan-3-yl)pentanamide?
The InChIKey is YGVKGJABAKODFW-KMJWWHGXSA-N. The full InChI is InChI=1S/C28H41N3O3S2/c1-2-24(8-9-25-10-12-26(13-11-25)31(19-21-32)20-22-33)14-18-29-16-5-17-30-28(34)7-4-3-6-27-15-23-35-36-27/h2,8-14,18,27,32-33H,1,3-7,15-17,19-23H2,(H,30,34)/b9-8+,24-14+,29-18+.
What are the key properties of N-[3-[[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]propyl]-5-(dithiolan-3-yl)pentanamide?
N-[3-[[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]propyl]-5-(dithiolan-3-yl)pentanamide has a molecular weight of 531.79 g/mol, XLogP of 4.89, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]propyl]-5-(dithiolan-3-yl)pentanamide is sourced from PubChem (CID 88945419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).