(2E,4Z)-1-N-[(2Z,4Z)-3,4-ditert-butylhexa-2,4-dienyl]-3-N-prop-2-enylhexa-2,4-diene-1,3-diamine

C23H40N2 — CID 167384464

IUPAC(2E,4Z)-1-N-[(2Z,4Z)-3,4-ditert-butylhexa-2,4-dienyl]-3-N-prop-2-enylhexa-2,4-diene-1,3-diamine
SMILESC=CCNC(/C=C\C)=C/CNC/C=C(C(=C/C)\C(C)(C)C)/C(C)(C)C
InChIInChI=1S/C23H40N2/c1-10-13-19(25-16-11-2)14-17-24-18-15-21(23(7,8)9)20(12-3)22(4,5)6/h10-15,24-25H,2,16-18H2,1,3-9H3/b13-10-,19-14+,20-12+,21-15+
InChIKeyQUIBCVZWJQOTMZ-LJSZPEMZSA-N
MW344.59 g/mol
LogP5.78
Rot. Bonds9

About (2E,4Z)-1-N-[(2Z,4Z)-3,4-ditert-butylhexa-2,4-dienyl]-3-N-prop-2-enylhexa-2,4-diene-1,3-diamine

(2E,4Z)-1-N-[(2Z,4Z)-3,4-ditert-butylhexa-2,4-dienyl]-3-N-prop-2-enylhexa-2,4-diene-1,3-diamine (PubChem CID 167384464) has the molecular formula C23H40N2 and a molecular weight of 344.59 g/mol. Its IUPAC name is (2E,4Z)-1-N-[(2Z,4Z)-3,4-ditert-butylhexa-2,4-dienyl]-3-N-prop-2-enylhexa-2,4-diene-1,3-diamine.

Molecular Properties

Compound Name(2E,4Z)-1-N-[(2Z,4Z)-3,4-ditert-butylhexa-2,4-dienyl]-3-N-prop-2-enylhexa-2,4-diene-1,3-diamine
PubChem CID167384464
Molecular FormulaC23H40N2
Molecular Weight344.59 g/mol
Exact Mass344.32
IUPAC Name(2E,4Z)-1-N-[(2Z,4Z)-3,4-ditert-butylhexa-2,4-dienyl]-3-N-prop-2-enylhexa-2,4-diene-1,3-diamine
SMILESC=CCNC(/C=C\C)=C/CNC/C=C(C(=C/C)\C(C)(C)C)/C(C)(C)C
InChIInChI=1S/C23H40N2/c1-10-13-19(25-16-11-2)14-17-24-18-15-21(23(7,8)9)20(12-3)22(4,5)6/h10-15,24-25H,2,16-18H2,1,3-9H3/b13-10-,19-14+,20-12+,21-15+
InChIKeyQUIBCVZWJQOTMZ-LJSZPEMZSA-N
XLogP5.78
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.59
LogP ≤ 55.78
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-[(2Z,4Z)-3,4-ditert-butylhexa-2,4-dienyl]-3-N-prop-2-enylhexa-2,4-diene-1,3-diamine?
The IUPAC name of (2E,4Z)-1-N-[(2Z,4Z)-3,4-ditert-butylhexa-2,4-dienyl]-3-N-prop-2-enylhexa-2,4-diene-1,3-diamine (CID 167384464) is (2E,4Z)-1-N-[(2Z,4Z)-3,4-ditert-butylhexa-2,4-dienyl]-3-N-prop-2-enylhexa-2,4-diene-1,3-diamine.
What is the SMILES notation for (2E,4Z)-1-N-[(2Z,4Z)-3,4-ditert-butylhexa-2,4-dienyl]-3-N-prop-2-enylhexa-2,4-diene-1,3-diamine?
The canonical SMILES for (2E,4Z)-1-N-[(2Z,4Z)-3,4-ditert-butylhexa-2,4-dienyl]-3-N-prop-2-enylhexa-2,4-diene-1,3-diamine is C=CCNC(/C=C\C)=C/CNC/C=C(C(=C/C)\C(C)(C)C)/C(C)(C)C.
What is the InChIKey of (2E,4Z)-1-N-[(2Z,4Z)-3,4-ditert-butylhexa-2,4-dienyl]-3-N-prop-2-enylhexa-2,4-diene-1,3-diamine?
The InChIKey is QUIBCVZWJQOTMZ-LJSZPEMZSA-N. The full InChI is InChI=1S/C23H40N2/c1-10-13-19(25-16-11-2)14-17-24-18-15-21(23(7,8)9)20(12-3)22(4,5)6/h10-15,24-25H,2,16-18H2,1,3-9H3/b13-10-,19-14+,20-12+,21-15+.
What are the key properties of (2E,4Z)-1-N-[(2Z,4Z)-3,4-ditert-butylhexa-2,4-dienyl]-3-N-prop-2-enylhexa-2,4-diene-1,3-diamine?
(2E,4Z)-1-N-[(2Z,4Z)-3,4-ditert-butylhexa-2,4-dienyl]-3-N-prop-2-enylhexa-2,4-diene-1,3-diamine has a molecular weight of 344.59 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-1-N-[(2Z,4Z)-3,4-ditert-butylhexa-2,4-dienyl]-3-N-prop-2-enylhexa-2,4-diene-1,3-diamine is sourced from PubChem (CID 167384464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).