1-N'-[(2E,4E)-4-tert-butyl-8-methylideneundeca-2,4-dien-2-yl]-1-N-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]but-2-ene-1,1-diamine

C28H46N2 — CID 134299320

IUPAC1-N'-[(2E,4E)-4-tert-butyl-8-methylideneundeca-2,4-dien-2-yl]-1-N-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]but-2-ene-1,1-diamine
SMILESC=C(CCC)CC/C=C(\C=C(/C)NC(C=CC)N/C=C/C=C\C(C)=C/C)C(C)(C)C
InChIInChI=1S/C28H46N2/c1-10-16-24(5)19-15-20-26(28(7,8)9)22-25(6)30-27(17-11-2)29-21-14-13-18-23(4)12-3/h11-14,17-18,20-22,27,29-30H,5,10,15-16,19H2,1-4,6-9H3/b17-11?,18-13-,21-14+,23-12-,25-22+,26-20+
InChIKeyBRPOERGEDKFGRN-YZTARYJGSA-N
MW410.69 g/mol
LogP8.12
Rot. Bonds13

About 1-N'-[(2E,4E)-4-tert-butyl-8-methylideneundeca-2,4-dien-2-yl]-1-N-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]but-2-ene-1,1-diamine

1-N'-[(2E,4E)-4-tert-butyl-8-methylideneundeca-2,4-dien-2-yl]-1-N-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]but-2-ene-1,1-diamine (PubChem CID 134299320) has the molecular formula C28H46N2 and a molecular weight of 410.69 g/mol. Its IUPAC name is 1-N'-[(2E,4E)-4-tert-butyl-8-methylideneundeca-2,4-dien-2-yl]-1-N-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]but-2-ene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[(2E,4E)-4-tert-butyl-8-methylideneundeca-2,4-dien-2-yl]-1-N-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]but-2-ene-1,1-diamine
PubChem CID134299320
Molecular FormulaC28H46N2
Molecular Weight410.69 g/mol
Exact Mass410.37
IUPAC Name1-N'-[(2E,4E)-4-tert-butyl-8-methylideneundeca-2,4-dien-2-yl]-1-N-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]but-2-ene-1,1-diamine
SMILESC=C(CCC)CC/C=C(\C=C(/C)NC(C=CC)N/C=C/C=C\C(C)=C/C)C(C)(C)C
InChIInChI=1S/C28H46N2/c1-10-16-24(5)19-15-20-26(28(7,8)9)22-25(6)30-27(17-11-2)29-21-14-13-18-23(4)12-3/h11-14,17-18,20-22,27,29-30H,5,10,15-16,19H2,1-4,6-9H3/b17-11?,18-13-,21-14+,23-12-,25-22+,26-20+
InChIKeyBRPOERGEDKFGRN-YZTARYJGSA-N
XLogP8.12
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.69
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 1-N'-[(2E,4E)-4-tert-butyl-8-methylideneundeca-2,4-dien-2-yl]-1-N-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]but-2-ene-1,1-diamine?
The IUPAC name of 1-N'-[(2E,4E)-4-tert-butyl-8-methylideneundeca-2,4-dien-2-yl]-1-N-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]but-2-ene-1,1-diamine (CID 134299320) is 1-N'-[(2E,4E)-4-tert-butyl-8-methylideneundeca-2,4-dien-2-yl]-1-N-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]but-2-ene-1,1-diamine.
What is the SMILES notation for 1-N'-[(2E,4E)-4-tert-butyl-8-methylideneundeca-2,4-dien-2-yl]-1-N-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]but-2-ene-1,1-diamine?
The canonical SMILES for 1-N'-[(2E,4E)-4-tert-butyl-8-methylideneundeca-2,4-dien-2-yl]-1-N-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]but-2-ene-1,1-diamine is C=C(CCC)CC/C=C(\C=C(/C)NC(C=CC)N/C=C/C=C\C(C)=C/C)C(C)(C)C.
What is the InChIKey of 1-N'-[(2E,4E)-4-tert-butyl-8-methylideneundeca-2,4-dien-2-yl]-1-N-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]but-2-ene-1,1-diamine?
The InChIKey is BRPOERGEDKFGRN-YZTARYJGSA-N. The full InChI is InChI=1S/C28H46N2/c1-10-16-24(5)19-15-20-26(28(7,8)9)22-25(6)30-27(17-11-2)29-21-14-13-18-23(4)12-3/h11-14,17-18,20-22,27,29-30H,5,10,15-16,19H2,1-4,6-9H3/b17-11?,18-13-,21-14+,23-12-,25-22+,26-20+.
What are the key properties of 1-N'-[(2E,4E)-4-tert-butyl-8-methylideneundeca-2,4-dien-2-yl]-1-N-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]but-2-ene-1,1-diamine?
1-N'-[(2E,4E)-4-tert-butyl-8-methylideneundeca-2,4-dien-2-yl]-1-N-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]but-2-ene-1,1-diamine has a molecular weight of 410.69 g/mol, XLogP of 8.12, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(2E,4E)-4-tert-butyl-8-methylideneundeca-2,4-dien-2-yl]-1-N-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]but-2-ene-1,1-diamine is sourced from PubChem (CID 134299320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).