6-[4-[diamino-[3-[diamino-[4-(6-prop-2-enoyloxyhexyl)phenyl]methoxy]phenoxy]methyl]phenyl]hexyl prop-2-enoate

C38H50N4O6 — CID 158591215

IUPAC6-[4-[diamino-[3-[diamino-[4-(6-prop-2-enoyloxyhexyl)phenyl]methoxy]phenoxy]methyl]phenyl]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCc1ccc(C(N)(N)Oc2cccc(OC(N)(N)c3ccc(CCCCCCOC(=O)C=C)cc3)c2)cc1
InChIInChI=1S/C38H50N4O6/c1-3-35(43)45-26-11-7-5-9-14-29-18-22-31(23-19-29)37(39,40)47-33-16-13-17-34(28-33)48-38(41,42)32-24-20-30(21-25-32)15-10-6-8-12-27-46-36(44)4-2/h3-4,13,16-25,28H,1-2,5-12,14-15,26-27,39-42H2
InChIKeyHULSMXDRTCLCGM-UHFFFAOYSA-N
MW658.84 g/mol
LogP5.56
Rot. Bonds22

About 6-[4-[diamino-[3-[diamino-[4-(6-prop-2-enoyloxyhexyl)phenyl]methoxy]phenoxy]methyl]phenyl]hexyl prop-2-enoate

6-[4-[diamino-[3-[diamino-[4-(6-prop-2-enoyloxyhexyl)phenyl]methoxy]phenoxy]methyl]phenyl]hexyl prop-2-enoate (PubChem CID 158591215) has the molecular formula C38H50N4O6 and a molecular weight of 658.84 g/mol. Its IUPAC name is 6-[4-[diamino-[3-[diamino-[4-(6-prop-2-enoyloxyhexyl)phenyl]methoxy]phenoxy]methyl]phenyl]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[diamino-[3-[diamino-[4-(6-prop-2-enoyloxyhexyl)phenyl]methoxy]phenoxy]methyl]phenyl]hexyl prop-2-enoate
PubChem CID158591215
Molecular FormulaC38H50N4O6
Molecular Weight658.84 g/mol
Exact Mass658.37
IUPAC Name6-[4-[diamino-[3-[diamino-[4-(6-prop-2-enoyloxyhexyl)phenyl]methoxy]phenoxy]methyl]phenyl]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCc1ccc(C(N)(N)Oc2cccc(OC(N)(N)c3ccc(CCCCCCOC(=O)C=C)cc3)c2)cc1
InChIInChI=1S/C38H50N4O6/c1-3-35(43)45-26-11-7-5-9-14-29-18-22-31(23-19-29)37(39,40)47-33-16-13-17-34(28-33)48-38(41,42)32-24-20-30(21-25-32)15-10-6-8-12-27-46-36(44)4-2/h3-4,13,16-25,28H,1-2,5-12,14-15,26-27,39-42H2
InChIKeyHULSMXDRTCLCGM-UHFFFAOYSA-N
XLogP5.56
TPSA175.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.84
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[4-[diamino-[3-[diamino-[4-(6-prop-2-enoyloxyhexyl)phenyl]methoxy]phenoxy]methyl]phenyl]hexyl prop-2-enoate with MolForge

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Related Compounds

6-[4-(hydroxymethyl)phenyl]hexyl prop-2-enoate
CID 154679401
6-[3-(6-hydroxyhexyl)phenyl]hexyl prop-2-enoate
CID 89073143
4-(4-phenylphenyl)butyl prop-2-enoate
CID 171768287
5-[4-[[2,6-difluoro-4-(5-prop-2-enoyloxypentyl)phenyl]-difluoromethoxy]phenyl]pentyl prop-2-enoate
CID 89283497
5-pyridin-4-ylpentyl prop-2-enoate
CID 122214790
3-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 101392903
4-[4-(4-pyridin-4-ylphenyl)phenyl]butyl prop-2-enoate
CID 142376976
3-(4-ethenylphenyl)propyl prop-2-enoate
CID 163299713
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
[(E)-6-[3-[4-[4-(prop-2-enoyloxymethyl)phenyl]butyl]phenyl]hex-5-enyl] prop-2-enoate
CID 138663179
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232

Frequently Asked Questions

What is the IUPAC name of 6-[4-[diamino-[3-[diamino-[4-(6-prop-2-enoyloxyhexyl)phenyl]methoxy]phenoxy]methyl]phenyl]hexyl prop-2-enoate?
The IUPAC name of 6-[4-[diamino-[3-[diamino-[4-(6-prop-2-enoyloxyhexyl)phenyl]methoxy]phenoxy]methyl]phenyl]hexyl prop-2-enoate (CID 158591215) is 6-[4-[diamino-[3-[diamino-[4-(6-prop-2-enoyloxyhexyl)phenyl]methoxy]phenoxy]methyl]phenyl]hexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[diamino-[3-[diamino-[4-(6-prop-2-enoyloxyhexyl)phenyl]methoxy]phenoxy]methyl]phenyl]hexyl prop-2-enoate?
The canonical SMILES for 6-[4-[diamino-[3-[diamino-[4-(6-prop-2-enoyloxyhexyl)phenyl]methoxy]phenoxy]methyl]phenyl]hexyl prop-2-enoate is C=CC(=O)OCCCCCCc1ccc(C(N)(N)Oc2cccc(OC(N)(N)c3ccc(CCCCCCOC(=O)C=C)cc3)c2)cc1.
What is the InChIKey of 6-[4-[diamino-[3-[diamino-[4-(6-prop-2-enoyloxyhexyl)phenyl]methoxy]phenoxy]methyl]phenyl]hexyl prop-2-enoate?
The InChIKey is HULSMXDRTCLCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N4O6/c1-3-35(43)45-26-11-7-5-9-14-29-18-22-31(23-19-29)37(39,40)47-33-16-13-17-34(28-33)48-38(41,42)32-24-20-30(21-25-32)15-10-6-8-12-27-46-36(44)4-2/h3-4,13,16-25,28H,1-2,5-12,14-15,26-27,39-42H2.
What are the key properties of 6-[4-[diamino-[3-[diamino-[4-(6-prop-2-enoyloxyhexyl)phenyl]methoxy]phenoxy]methyl]phenyl]hexyl prop-2-enoate?
6-[4-[diamino-[3-[diamino-[4-(6-prop-2-enoyloxyhexyl)phenyl]methoxy]phenoxy]methyl]phenyl]hexyl prop-2-enoate has a molecular weight of 658.84 g/mol, XLogP of 5.56, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[diamino-[3-[diamino-[4-(6-prop-2-enoyloxyhexyl)phenyl]methoxy]phenoxy]methyl]phenyl]hexyl prop-2-enoate is sourced from PubChem (CID 158591215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).