(2E,4Z)-1-N-[(1E)-3,4-ditert-butylhexa-1,5-dienyl]-3-N-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]hexa-2,4-diene-1,3-diamine

C29H48N2 — CID 167384468

IUPAC(2E,4Z)-1-N-[(1E)-3,4-ditert-butylhexa-1,5-dienyl]-3-N-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]hexa-2,4-diene-1,3-diamine
SMILESC=C/C(=C\C=C\C(C)C)NC(/C=C\C)=C/CN/C=C/C(C(C=C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C29H48N2/c1-12-16-25(31-24(13-2)18-15-17-23(4)5)19-21-30-22-20-27(29(9,10)11)26(14-3)28(6,7)8/h12-20,22-23,26-27,30-31H,2-3,21H2,1,4-11H3/b16-12-,17-15+,22-20+,24-18+,25-19+
InChIKeyRKSDQTGVQRQFNA-FJNHOCKXSA-N
MW424.72 g/mol
LogP7.93
Rot. Bonds12

About (2E,4Z)-1-N-[(1E)-3,4-ditert-butylhexa-1,5-dienyl]-3-N-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]hexa-2,4-diene-1,3-diamine

(2E,4Z)-1-N-[(1E)-3,4-ditert-butylhexa-1,5-dienyl]-3-N-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]hexa-2,4-diene-1,3-diamine (PubChem CID 167384468) has the molecular formula C29H48N2 and a molecular weight of 424.72 g/mol. Its IUPAC name is (2E,4Z)-1-N-[(1E)-3,4-ditert-butylhexa-1,5-dienyl]-3-N-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]hexa-2,4-diene-1,3-diamine.

Molecular Properties

Compound Name(2E,4Z)-1-N-[(1E)-3,4-ditert-butylhexa-1,5-dienyl]-3-N-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]hexa-2,4-diene-1,3-diamine
PubChem CID167384468
Molecular FormulaC29H48N2
Molecular Weight424.72 g/mol
Exact Mass424.38
IUPAC Name(2E,4Z)-1-N-[(1E)-3,4-ditert-butylhexa-1,5-dienyl]-3-N-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]hexa-2,4-diene-1,3-diamine
SMILESC=C/C(=C\C=C\C(C)C)NC(/C=C\C)=C/CN/C=C/C(C(C=C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C29H48N2/c1-12-16-25(31-24(13-2)18-15-17-23(4)5)19-21-30-22-20-27(29(9,10)11)26(14-3)28(6,7)8/h12-20,22-23,26-27,30-31H,2-3,21H2,1,4-11H3/b16-12-,17-15+,22-20+,24-18+,25-19+
InChIKeyRKSDQTGVQRQFNA-FJNHOCKXSA-N
XLogP7.93
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.72
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-1-N-[(1E)-3,4-ditert-butylhexa-1,5-dienyl]-3-N-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]hexa-2,4-diene-1,3-diamine?
The IUPAC name of (2E,4Z)-1-N-[(1E)-3,4-ditert-butylhexa-1,5-dienyl]-3-N-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]hexa-2,4-diene-1,3-diamine (CID 167384468) is (2E,4Z)-1-N-[(1E)-3,4-ditert-butylhexa-1,5-dienyl]-3-N-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]hexa-2,4-diene-1,3-diamine.
What is the SMILES notation for (2E,4Z)-1-N-[(1E)-3,4-ditert-butylhexa-1,5-dienyl]-3-N-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]hexa-2,4-diene-1,3-diamine?
The canonical SMILES for (2E,4Z)-1-N-[(1E)-3,4-ditert-butylhexa-1,5-dienyl]-3-N-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]hexa-2,4-diene-1,3-diamine is C=C/C(=C\C=C\C(C)C)NC(/C=C\C)=C/CN/C=C/C(C(C=C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (2E,4Z)-1-N-[(1E)-3,4-ditert-butylhexa-1,5-dienyl]-3-N-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]hexa-2,4-diene-1,3-diamine?
The InChIKey is RKSDQTGVQRQFNA-FJNHOCKXSA-N. The full InChI is InChI=1S/C29H48N2/c1-12-16-25(31-24(13-2)18-15-17-23(4)5)19-21-30-22-20-27(29(9,10)11)26(14-3)28(6,7)8/h12-20,22-23,26-27,30-31H,2-3,21H2,1,4-11H3/b16-12-,17-15+,22-20+,24-18+,25-19+.
What are the key properties of (2E,4Z)-1-N-[(1E)-3,4-ditert-butylhexa-1,5-dienyl]-3-N-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]hexa-2,4-diene-1,3-diamine?
(2E,4Z)-1-N-[(1E)-3,4-ditert-butylhexa-1,5-dienyl]-3-N-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]hexa-2,4-diene-1,3-diamine has a molecular weight of 424.72 g/mol, XLogP of 7.93, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-1-N-[(1E)-3,4-ditert-butylhexa-1,5-dienyl]-3-N-[(3E,5E)-7-methylocta-1,3,5-trien-3-yl]hexa-2,4-diene-1,3-diamine is sourced from PubChem (CID 167384468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).