(4R,5R)-3,6-bis(ethenyl)-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine

C28H36N2 — CID 15525887

IUPAC(4R,5R)-3,6-bis(ethenyl)-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine
SMILESC=CC(C=C)[C@@H](N[C@@H](C)c1ccccc1)[C@H](N[C@@H](C)c1ccccc1)C(C=C)C=C
InChIInChI=1S/C28H36N2/c1-7-23(8-2)27(29-21(5)25-17-13-11-14-18-25)28(24(9-3)10-4)30-22(6)26-19-15-12-16-20-26/h7-24,27-30H,1-4H2,5-6H3/t21-,22-,27+,28+/m0/s1
InChIKeyWDTZQRMFENUGCY-SHRQFBHGSA-N
MW400.61 g/mol
LogP6.40
Rot. Bonds13

About (4R,5R)-3,6-bis(ethenyl)-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine

(4R,5R)-3,6-bis(ethenyl)-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine (PubChem CID 15525887) has the molecular formula C28H36N2 and a molecular weight of 400.61 g/mol. Its IUPAC name is (4R,5R)-3,6-bis(ethenyl)-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine.

Molecular Properties

Compound Name(4R,5R)-3,6-bis(ethenyl)-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine
PubChem CID15525887
Molecular FormulaC28H36N2
Molecular Weight400.61 g/mol
Exact Mass400.29
IUPAC Name(4R,5R)-3,6-bis(ethenyl)-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine
SMILESC=CC(C=C)[C@@H](N[C@@H](C)c1ccccc1)[C@H](N[C@@H](C)c1ccccc1)C(C=C)C=C
InChIInChI=1S/C28H36N2/c1-7-23(8-2)27(29-21(5)25-17-13-11-14-18-25)28(24(9-3)10-4)30-22(6)26-19-15-12-16-20-26/h7-24,27-30H,1-4H2,5-6H3/t21-,22-,27+,28+/m0/s1
InChIKeyWDTZQRMFENUGCY-SHRQFBHGSA-N
XLogP6.40
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 81351264
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CID 43177136

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3,6-bis(ethenyl)-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine?
The IUPAC name of (4R,5R)-3,6-bis(ethenyl)-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine (CID 15525887) is (4R,5R)-3,6-bis(ethenyl)-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine.
What is the SMILES notation for (4R,5R)-3,6-bis(ethenyl)-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine?
The canonical SMILES for (4R,5R)-3,6-bis(ethenyl)-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine is C=CC(C=C)[C@@H](N[C@@H](C)c1ccccc1)[C@H](N[C@@H](C)c1ccccc1)C(C=C)C=C.
What is the InChIKey of (4R,5R)-3,6-bis(ethenyl)-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine?
The InChIKey is WDTZQRMFENUGCY-SHRQFBHGSA-N. The full InChI is InChI=1S/C28H36N2/c1-7-23(8-2)27(29-21(5)25-17-13-11-14-18-25)28(24(9-3)10-4)30-22(6)26-19-15-12-16-20-26/h7-24,27-30H,1-4H2,5-6H3/t21-,22-,27+,28+/m0/s1.
What are the key properties of (4R,5R)-3,6-bis(ethenyl)-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine?
(4R,5R)-3,6-bis(ethenyl)-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine has a molecular weight of 400.61 g/mol, XLogP of 6.40, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3,6-bis(ethenyl)-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine is sourced from PubChem (CID 15525887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).