N'-[(2E,4E,5Z)-8-tert-butyl-7,10,10-trimethyl-4-prop-2-enylideneundeca-2,5-dien-3-yl]-N-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine

C28H48N2 — CID 166803926

IUPACN'-[(2E,4E,5Z)-8-tert-butyl-7,10,10-trimethyl-4-prop-2-enylideneundeca-2,5-dien-3-yl]-N-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine
SMILESC=C/C=C(\C=C/C(C)C(CC(C)(C)C)C(C)(C)C)C(=C\C)/NCCNC(=C)C(=C)C
InChIInChI=1S/C28H48N2/c1-13-15-24(26(14-2)30-19-18-29-23(6)21(3)4)17-16-22(5)25(28(10,11)12)20-27(7,8)9/h13-17,22,25,29-30H,1,3,6,18-20H2,2,4-5,7-12H3/b17-16-,24-15+,26-14+
InChIKeyYUHXMDLBJKLJHX-WJWJPLNYSA-N
MW412.71 g/mol
LogP7.56
Rot. Bonds12

About N'-[(2E,4E,5Z)-8-tert-butyl-7,10,10-trimethyl-4-prop-2-enylideneundeca-2,5-dien-3-yl]-N-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine

N'-[(2E,4E,5Z)-8-tert-butyl-7,10,10-trimethyl-4-prop-2-enylideneundeca-2,5-dien-3-yl]-N-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine (PubChem CID 166803926) has the molecular formula C28H48N2 and a molecular weight of 412.71 g/mol. Its IUPAC name is N'-[(2E,4E,5Z)-8-tert-butyl-7,10,10-trimethyl-4-prop-2-enylideneundeca-2,5-dien-3-yl]-N-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(2E,4E,5Z)-8-tert-butyl-7,10,10-trimethyl-4-prop-2-enylideneundeca-2,5-dien-3-yl]-N-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine
PubChem CID166803926
Molecular FormulaC28H48N2
Molecular Weight412.71 g/mol
Exact Mass412.38
IUPAC NameN'-[(2E,4E,5Z)-8-tert-butyl-7,10,10-trimethyl-4-prop-2-enylideneundeca-2,5-dien-3-yl]-N-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine
SMILESC=C/C=C(\C=C/C(C)C(CC(C)(C)C)C(C)(C)C)C(=C\C)/NCCNC(=C)C(=C)C
InChIInChI=1S/C28H48N2/c1-13-15-24(26(14-2)30-19-18-29-23(6)21(3)4)17-16-22(5)25(28(10,11)12)20-27(7,8)9/h13-17,22,25,29-30H,1,3,6,18-20H2,2,4-5,7-12H3/b17-16-,24-15+,26-14+
InChIKeyYUHXMDLBJKLJHX-WJWJPLNYSA-N
XLogP7.56
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.71
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(2E,4E,5Z)-8-tert-butyl-7,10,10-trimethyl-4-prop-2-enylideneundeca-2,5-dien-3-yl]-N-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine?
The IUPAC name of N'-[(2E,4E,5Z)-8-tert-butyl-7,10,10-trimethyl-4-prop-2-enylideneundeca-2,5-dien-3-yl]-N-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine (CID 166803926) is N'-[(2E,4E,5Z)-8-tert-butyl-7,10,10-trimethyl-4-prop-2-enylideneundeca-2,5-dien-3-yl]-N-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-[(2E,4E,5Z)-8-tert-butyl-7,10,10-trimethyl-4-prop-2-enylideneundeca-2,5-dien-3-yl]-N-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine?
The canonical SMILES for N'-[(2E,4E,5Z)-8-tert-butyl-7,10,10-trimethyl-4-prop-2-enylideneundeca-2,5-dien-3-yl]-N-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine is C=C/C=C(\C=C/C(C)C(CC(C)(C)C)C(C)(C)C)C(=C\C)/NCCNC(=C)C(=C)C.
What is the InChIKey of N'-[(2E,4E,5Z)-8-tert-butyl-7,10,10-trimethyl-4-prop-2-enylideneundeca-2,5-dien-3-yl]-N-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine?
The InChIKey is YUHXMDLBJKLJHX-WJWJPLNYSA-N. The full InChI is InChI=1S/C28H48N2/c1-13-15-24(26(14-2)30-19-18-29-23(6)21(3)4)17-16-22(5)25(28(10,11)12)20-27(7,8)9/h13-17,22,25,29-30H,1,3,6,18-20H2,2,4-5,7-12H3/b17-16-,24-15+,26-14+.
What are the key properties of N'-[(2E,4E,5Z)-8-tert-butyl-7,10,10-trimethyl-4-prop-2-enylideneundeca-2,5-dien-3-yl]-N-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine?
N'-[(2E,4E,5Z)-8-tert-butyl-7,10,10-trimethyl-4-prop-2-enylideneundeca-2,5-dien-3-yl]-N-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine has a molecular weight of 412.71 g/mol, XLogP of 7.56, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2E,4E,5Z)-8-tert-butyl-7,10,10-trimethyl-4-prop-2-enylideneundeca-2,5-dien-3-yl]-N-(3-methylbuta-1,3-dien-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 166803926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).