5-N-tert-butyl-2-N,7,7-trimethyl-6-methylidene-2-N-(2,2,8,8-tetramethyl-3,7-dimethylidenenonan-4-yl)oct-1-ene-2,5-diamine

C31H58N2 — CID 139428116

IUPAC5-N-tert-butyl-2-N,7,7-trimethyl-6-methylidene-2-N-(2,2,8,8-tetramethyl-3,7-dimethylidenenonan-4-yl)oct-1-ene-2,5-diamine
SMILESC=C(CCC(NC(C)(C)C)C(=C)C(C)(C)C)N(C)C(CCC(=C)C(C)(C)C)C(=C)C(C)(C)C
InChIInChI=1S/C31H58N2/c1-22(28(5,6)7)18-21-27(25(4)30(11,12)13)33(17)23(2)19-20-26(32-31(14,15)16)24(3)29(8,9)10/h26-27,32H,1-4,18-21H2,5-17H3
InChIKeyLEQFEZHNFCIDDV-UHFFFAOYSA-N
MW458.82 g/mol
LogP8.92
Rot. Bonds11

About 5-N-tert-butyl-2-N,7,7-trimethyl-6-methylidene-2-N-(2,2,8,8-tetramethyl-3,7-dimethylidenenonan-4-yl)oct-1-ene-2,5-diamine

5-N-tert-butyl-2-N,7,7-trimethyl-6-methylidene-2-N-(2,2,8,8-tetramethyl-3,7-dimethylidenenonan-4-yl)oct-1-ene-2,5-diamine (PubChem CID 139428116) has the molecular formula C31H58N2 and a molecular weight of 458.82 g/mol. Its IUPAC name is 5-N-tert-butyl-2-N,7,7-trimethyl-6-methylidene-2-N-(2,2,8,8-tetramethyl-3,7-dimethylidenenonan-4-yl)oct-1-ene-2,5-diamine.

Molecular Properties

Compound Name5-N-tert-butyl-2-N,7,7-trimethyl-6-methylidene-2-N-(2,2,8,8-tetramethyl-3,7-dimethylidenenonan-4-yl)oct-1-ene-2,5-diamine
PubChem CID139428116
Molecular FormulaC31H58N2
Molecular Weight458.82 g/mol
Exact Mass458.46
IUPAC Name5-N-tert-butyl-2-N,7,7-trimethyl-6-methylidene-2-N-(2,2,8,8-tetramethyl-3,7-dimethylidenenonan-4-yl)oct-1-ene-2,5-diamine
SMILESC=C(CCC(NC(C)(C)C)C(=C)C(C)(C)C)N(C)C(CCC(=C)C(C)(C)C)C(=C)C(C)(C)C
InChIInChI=1S/C31H58N2/c1-22(28(5,6)7)18-21-27(25(4)30(11,12)13)33(17)23(2)19-20-26(32-31(14,15)16)24(3)29(8,9)10/h26-27,32H,1-4,18-21H2,5-17H3
InChIKeyLEQFEZHNFCIDDV-UHFFFAOYSA-N
XLogP8.92
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.82
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-tert-butyl-2-N,7,7-trimethyl-6-methylidene-2-N-(2,2,8,8-tetramethyl-3,7-dimethylidenenonan-4-yl)oct-1-ene-2,5-diamine?
The IUPAC name of 5-N-tert-butyl-2-N,7,7-trimethyl-6-methylidene-2-N-(2,2,8,8-tetramethyl-3,7-dimethylidenenonan-4-yl)oct-1-ene-2,5-diamine (CID 139428116) is 5-N-tert-butyl-2-N,7,7-trimethyl-6-methylidene-2-N-(2,2,8,8-tetramethyl-3,7-dimethylidenenonan-4-yl)oct-1-ene-2,5-diamine.
What is the SMILES notation for 5-N-tert-butyl-2-N,7,7-trimethyl-6-methylidene-2-N-(2,2,8,8-tetramethyl-3,7-dimethylidenenonan-4-yl)oct-1-ene-2,5-diamine?
The canonical SMILES for 5-N-tert-butyl-2-N,7,7-trimethyl-6-methylidene-2-N-(2,2,8,8-tetramethyl-3,7-dimethylidenenonan-4-yl)oct-1-ene-2,5-diamine is C=C(CCC(NC(C)(C)C)C(=C)C(C)(C)C)N(C)C(CCC(=C)C(C)(C)C)C(=C)C(C)(C)C.
What is the InChIKey of 5-N-tert-butyl-2-N,7,7-trimethyl-6-methylidene-2-N-(2,2,8,8-tetramethyl-3,7-dimethylidenenonan-4-yl)oct-1-ene-2,5-diamine?
The InChIKey is LEQFEZHNFCIDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58N2/c1-22(28(5,6)7)18-21-27(25(4)30(11,12)13)33(17)23(2)19-20-26(32-31(14,15)16)24(3)29(8,9)10/h26-27,32H,1-4,18-21H2,5-17H3.
What are the key properties of 5-N-tert-butyl-2-N,7,7-trimethyl-6-methylidene-2-N-(2,2,8,8-tetramethyl-3,7-dimethylidenenonan-4-yl)oct-1-ene-2,5-diamine?
5-N-tert-butyl-2-N,7,7-trimethyl-6-methylidene-2-N-(2,2,8,8-tetramethyl-3,7-dimethylidenenonan-4-yl)oct-1-ene-2,5-diamine has a molecular weight of 458.82 g/mol, XLogP of 8.92, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-tert-butyl-2-N,7,7-trimethyl-6-methylidene-2-N-(2,2,8,8-tetramethyl-3,7-dimethylidenenonan-4-yl)oct-1-ene-2,5-diamine is sourced from PubChem (CID 139428116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).