(1E,3E,5Z)-3-ethynyl-N,N,N',5-tetramethyl-2-(2-methyl-3-methyliminopropyl)-N'-[(Z)-4-[[2-methyl-3-(2-methylpropylamino)but-3-enylidene]amino]but-3-en-2-yl]octa-1,3,5-triene-1,8-diamine

C32H53N5 — CID 138528305

IUPAC(1E,3E,5Z)-3-ethynyl-N,N,N',5-tetramethyl-2-(2-methyl-3-methyliminopropyl)-N'-[(Z)-4-[[2-methyl-3-(2-methylpropylamino)but-3-enylidene]amino]but-3-en-2-yl]octa-1,3,5-triene-1,8-diamine
SMILESC#CC(=C\C(C)=C/CCN(C)C(C)/C=C\N=C\C(C)C(=C)NCC(C)C)/C(=C/N(C)C)CC(C)/C=N/C
InChIInChI=1S/C32H53N5/c1-13-31(32(24-36(10)11)20-27(5)22-33-9)19-26(4)15-14-18-37(12)29(7)16-17-34-23-28(6)30(8)35-21-25(2)3/h1,15-17,19,22-25,27-29,35H,8,14,18,20-21H2,2-7,9-12H3/b17-16-,26-15-,31-19+,32-24+,33-22+,34-23+
InChIKeyGNOKDBSZRFNXCK-SVHYYLBTSA-N
MW507.81 g/mol
LogP6.35
Rot. Bonds17

About (1E,3E,5Z)-3-ethynyl-N,N,N',5-tetramethyl-2-(2-methyl-3-methyliminopropyl)-N'-[(Z)-4-[[2-methyl-3-(2-methylpropylamino)but-3-enylidene]amino]but-3-en-2-yl]octa-1,3,5-triene-1,8-diamine

(1E,3E,5Z)-3-ethynyl-N,N,N',5-tetramethyl-2-(2-methyl-3-methyliminopropyl)-N'-[(Z)-4-[[2-methyl-3-(2-methylpropylamino)but-3-enylidene]amino]but-3-en-2-yl]octa-1,3,5-triene-1,8-diamine (PubChem CID 138528305) has the molecular formula C32H53N5 and a molecular weight of 507.81 g/mol. Its IUPAC name is (1E,3E,5Z)-3-ethynyl-N,N,N',5-tetramethyl-2-(2-methyl-3-methyliminopropyl)-N'-[(Z)-4-[[2-methyl-3-(2-methylpropylamino)but-3-enylidene]amino]but-3-en-2-yl]octa-1,3,5-triene-1,8-diamine.

Molecular Properties

Compound Name(1E,3E,5Z)-3-ethynyl-N,N,N',5-tetramethyl-2-(2-methyl-3-methyliminopropyl)-N'-[(Z)-4-[[2-methyl-3-(2-methylpropylamino)but-3-enylidene]amino]but-3-en-2-yl]octa-1,3,5-triene-1,8-diamine
PubChem CID138528305
Molecular FormulaC32H53N5
Molecular Weight507.81 g/mol
Exact Mass507.43
IUPAC Name(1E,3E,5Z)-3-ethynyl-N,N,N',5-tetramethyl-2-(2-methyl-3-methyliminopropyl)-N'-[(Z)-4-[[2-methyl-3-(2-methylpropylamino)but-3-enylidene]amino]but-3-en-2-yl]octa-1,3,5-triene-1,8-diamine
SMILESC#CC(=C\C(C)=C/CCN(C)C(C)/C=C\N=C\C(C)C(=C)NCC(C)C)/C(=C/N(C)C)CC(C)/C=N/C
InChIInChI=1S/C32H53N5/c1-13-31(32(24-36(10)11)20-27(5)22-33-9)19-26(4)15-14-18-37(12)29(7)16-17-34-23-28(6)30(8)35-21-25(2)3/h1,15-17,19,22-25,27-29,35H,8,14,18,20-21H2,2-7,9-12H3/b17-16-,26-15-,31-19+,32-24+,33-22+,34-23+
InChIKeyGNOKDBSZRFNXCK-SVHYYLBTSA-N
XLogP6.35
TPSA43.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.81
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1E,3E,5Z)-3-ethynyl-N,N,N',5-tetramethyl-2-(2-methyl-3-methyliminopropyl)-N'-[(Z)-4-[[2-methyl-3-(2-methylpropylamino)but-3-enylidene]amino]but-3-en-2-yl]octa-1,3,5-triene-1,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,3E,5Z)-3-ethynyl-N,N,N',5-tetramethyl-2-(2-methyl-3-methyliminopropyl)-N'-[(Z)-4-[[2-methyl-3-(2-methylpropylamino)but-3-enylidene]amino]but-3-en-2-yl]octa-1,3,5-triene-1,8-diamine?
The IUPAC name of (1E,3E,5Z)-3-ethynyl-N,N,N',5-tetramethyl-2-(2-methyl-3-methyliminopropyl)-N'-[(Z)-4-[[2-methyl-3-(2-methylpropylamino)but-3-enylidene]amino]but-3-en-2-yl]octa-1,3,5-triene-1,8-diamine (CID 138528305) is (1E,3E,5Z)-3-ethynyl-N,N,N',5-tetramethyl-2-(2-methyl-3-methyliminopropyl)-N'-[(Z)-4-[[2-methyl-3-(2-methylpropylamino)but-3-enylidene]amino]but-3-en-2-yl]octa-1,3,5-triene-1,8-diamine.
What is the SMILES notation for (1E,3E,5Z)-3-ethynyl-N,N,N',5-tetramethyl-2-(2-methyl-3-methyliminopropyl)-N'-[(Z)-4-[[2-methyl-3-(2-methylpropylamino)but-3-enylidene]amino]but-3-en-2-yl]octa-1,3,5-triene-1,8-diamine?
The canonical SMILES for (1E,3E,5Z)-3-ethynyl-N,N,N',5-tetramethyl-2-(2-methyl-3-methyliminopropyl)-N'-[(Z)-4-[[2-methyl-3-(2-methylpropylamino)but-3-enylidene]amino]but-3-en-2-yl]octa-1,3,5-triene-1,8-diamine is C#CC(=C\C(C)=C/CCN(C)C(C)/C=C\N=C\C(C)C(=C)NCC(C)C)/C(=C/N(C)C)CC(C)/C=N/C.
What is the InChIKey of (1E,3E,5Z)-3-ethynyl-N,N,N',5-tetramethyl-2-(2-methyl-3-methyliminopropyl)-N'-[(Z)-4-[[2-methyl-3-(2-methylpropylamino)but-3-enylidene]amino]but-3-en-2-yl]octa-1,3,5-triene-1,8-diamine?
The InChIKey is GNOKDBSZRFNXCK-SVHYYLBTSA-N. The full InChI is InChI=1S/C32H53N5/c1-13-31(32(24-36(10)11)20-27(5)22-33-9)19-26(4)15-14-18-37(12)29(7)16-17-34-23-28(6)30(8)35-21-25(2)3/h1,15-17,19,22-25,27-29,35H,8,14,18,20-21H2,2-7,9-12H3/b17-16-,26-15-,31-19+,32-24+,33-22+,34-23+.
What are the key properties of (1E,3E,5Z)-3-ethynyl-N,N,N',5-tetramethyl-2-(2-methyl-3-methyliminopropyl)-N'-[(Z)-4-[[2-methyl-3-(2-methylpropylamino)but-3-enylidene]amino]but-3-en-2-yl]octa-1,3,5-triene-1,8-diamine?
(1E,3E,5Z)-3-ethynyl-N,N,N',5-tetramethyl-2-(2-methyl-3-methyliminopropyl)-N'-[(Z)-4-[[2-methyl-3-(2-methylpropylamino)but-3-enylidene]amino]but-3-en-2-yl]octa-1,3,5-triene-1,8-diamine has a molecular weight of 507.81 g/mol, XLogP of 6.35, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5Z)-3-ethynyl-N,N,N',5-tetramethyl-2-(2-methyl-3-methyliminopropyl)-N'-[(Z)-4-[[2-methyl-3-(2-methylpropylamino)but-3-enylidene]amino]but-3-en-2-yl]octa-1,3,5-triene-1,8-diamine is sourced from PubChem (CID 138528305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).