(2E,6E,8Z)-2-[(3-aminocyclobutyl)methyl]-1-N-ethenyl-3-N-[(E)-2-ethenylbut-2-enyl]-4-methylnona-2,6,8-triene-1,3,9-triamine;ethane;ethenamine

C27H49N5 — CID 142326438

IUPAC(2E,6E,8Z)-2-[(3-aminocyclobutyl)methyl]-1-N-ethenyl-3-N-[(E)-2-ethenylbut-2-enyl]-4-methylnona-2,6,8-triene-1,3,9-triamine;ethane;ethenamine
SMILESC=CN.C=CNC/C(CC1CC(N)C1)=C(/NC/C(C=C)=C/C)C(C)C/C=C/C=C\N.CC
InChIInChI=1S/C23H38N4.C2H5N.C2H6/c1-5-19(6-2)16-27-23(18(4)11-9-8-10-12-24)21(17-26-7-3)13-20-14-22(25)15-20;1-2-3;1-2/h5-10,12,18,20,22,26-27H,1,3,11,13-17,24-25H2,2,4H3;2H,1,3H2;1-2H3/b9-8+,12-10-,19-6+,23-21+;;
InChIKeyOIMVLMWIIVOCCC-NNBUOHARSA-N
MW443.72 g/mol
LogP4.99
Rot. Bonds13

About (2E,6E,8Z)-2-[(3-aminocyclobutyl)methyl]-1-N-ethenyl-3-N-[(E)-2-ethenylbut-2-enyl]-4-methylnona-2,6,8-triene-1,3,9-triamine;ethane;ethenamine

(2E,6E,8Z)-2-[(3-aminocyclobutyl)methyl]-1-N-ethenyl-3-N-[(E)-2-ethenylbut-2-enyl]-4-methylnona-2,6,8-triene-1,3,9-triamine;ethane;ethenamine (PubChem CID 142326438) has the molecular formula C27H49N5 and a molecular weight of 443.72 g/mol. Its IUPAC name is (2E,6E,8Z)-2-[(3-aminocyclobutyl)methyl]-1-N-ethenyl-3-N-[(E)-2-ethenylbut-2-enyl]-4-methylnona-2,6,8-triene-1,3,9-triamine;ethane;ethenamine.

Molecular Properties

Compound Name(2E,6E,8Z)-2-[(3-aminocyclobutyl)methyl]-1-N-ethenyl-3-N-[(E)-2-ethenylbut-2-enyl]-4-methylnona-2,6,8-triene-1,3,9-triamine;ethane;ethenamine
PubChem CID142326438
Molecular FormulaC27H49N5
Molecular Weight443.72 g/mol
Exact Mass443.40
IUPAC Name(2E,6E,8Z)-2-[(3-aminocyclobutyl)methyl]-1-N-ethenyl-3-N-[(E)-2-ethenylbut-2-enyl]-4-methylnona-2,6,8-triene-1,3,9-triamine;ethane;ethenamine
SMILESC=CN.C=CNC/C(CC1CC(N)C1)=C(/NC/C(C=C)=C/C)C(C)C/C=C/C=C\N.CC
InChIInChI=1S/C23H38N4.C2H5N.C2H6/c1-5-19(6-2)16-27-23(18(4)11-9-8-10-12-24)21(17-26-7-3)13-20-14-22(25)15-20;1-2-3;1-2/h5-10,12,18,20,22,26-27H,1,3,11,13-17,24-25H2,2,4H3;2H,1,3H2;1-2H3/b9-8+,12-10-,19-6+,23-21+;;
InChIKeyOIMVLMWIIVOCCC-NNBUOHARSA-N
XLogP4.99
TPSA102.12 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.72
LogP ≤ 54.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E,6E,8Z)-2-[(3-aminocyclobutyl)methyl]-1-N-ethenyl-3-N-[(E)-2-ethenylbut-2-enyl]-4-methylnona-2,6,8-triene-1,3,9-triamine;ethane;ethenamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,6E,8Z)-2-[(3-aminocyclobutyl)methyl]-1-N-ethenyl-3-N-[(E)-2-ethenylbut-2-enyl]-4-methylnona-2,6,8-triene-1,3,9-triamine;ethane;ethenamine?
The IUPAC name of (2E,6E,8Z)-2-[(3-aminocyclobutyl)methyl]-1-N-ethenyl-3-N-[(E)-2-ethenylbut-2-enyl]-4-methylnona-2,6,8-triene-1,3,9-triamine;ethane;ethenamine (CID 142326438) is (2E,6E,8Z)-2-[(3-aminocyclobutyl)methyl]-1-N-ethenyl-3-N-[(E)-2-ethenylbut-2-enyl]-4-methylnona-2,6,8-triene-1,3,9-triamine;ethane;ethenamine.
What is the SMILES notation for (2E,6E,8Z)-2-[(3-aminocyclobutyl)methyl]-1-N-ethenyl-3-N-[(E)-2-ethenylbut-2-enyl]-4-methylnona-2,6,8-triene-1,3,9-triamine;ethane;ethenamine?
The canonical SMILES for (2E,6E,8Z)-2-[(3-aminocyclobutyl)methyl]-1-N-ethenyl-3-N-[(E)-2-ethenylbut-2-enyl]-4-methylnona-2,6,8-triene-1,3,9-triamine;ethane;ethenamine is C=CN.C=CNC/C(CC1CC(N)C1)=C(/NC/C(C=C)=C/C)C(C)C/C=C/C=C\N.CC.
What is the InChIKey of (2E,6E,8Z)-2-[(3-aminocyclobutyl)methyl]-1-N-ethenyl-3-N-[(E)-2-ethenylbut-2-enyl]-4-methylnona-2,6,8-triene-1,3,9-triamine;ethane;ethenamine?
The InChIKey is OIMVLMWIIVOCCC-NNBUOHARSA-N. The full InChI is InChI=1S/C23H38N4.C2H5N.C2H6/c1-5-19(6-2)16-27-23(18(4)11-9-8-10-12-24)21(17-26-7-3)13-20-14-22(25)15-20;1-2-3;1-2/h5-10,12,18,20,22,26-27H,1,3,11,13-17,24-25H2,2,4H3;2H,1,3H2;1-2H3/b9-8+,12-10-,19-6+,23-21+;;.
What are the key properties of (2E,6E,8Z)-2-[(3-aminocyclobutyl)methyl]-1-N-ethenyl-3-N-[(E)-2-ethenylbut-2-enyl]-4-methylnona-2,6,8-triene-1,3,9-triamine;ethane;ethenamine?
(2E,6E,8Z)-2-[(3-aminocyclobutyl)methyl]-1-N-ethenyl-3-N-[(E)-2-ethenylbut-2-enyl]-4-methylnona-2,6,8-triene-1,3,9-triamine;ethane;ethenamine has a molecular weight of 443.72 g/mol, XLogP of 4.99, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,8Z)-2-[(3-aminocyclobutyl)methyl]-1-N-ethenyl-3-N-[(E)-2-ethenylbut-2-enyl]-4-methylnona-2,6,8-triene-1,3,9-triamine;ethane;ethenamine is sourced from PubChem (CID 142326438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).