N'-(cyclooctatetraenylmethyl)-N-methyl-N'-[(3-methyl-2,3-dihydropyridin-6-yl)methyl]-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]ethane-1,2-diamine;methane

C28H41N3 — CID 172578829

IUPACN'-(cyclooctatetraenylmethyl)-N-methyl-N'-[(3-methyl-2,3-dihydropyridin-6-yl)methyl]-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]ethane-1,2-diamine;methane
SMILESC.C=C/C=C\C=C(/C)CN(C)CCN(CC1=NCC(C)C=C1)CC1=C/C=C\C=C/C=C\1
InChIInChI=1S/C27H37N3.CH4/c1-5-6-10-13-25(3)21-29(4)18-19-30(23-27-17-16-24(2)20-28-27)22-26-14-11-8-7-9-12-15-26;/h5-17,24H,1,18-23H2,2-4H3;1H4/b8-7-,9-7-,10-6-,11-8-,12-9-,14-11-,15-12-,25-13+,26-14+,26-15+;
InChIKeyAJJVBZWBKFMPJK-CTXSXDTQSA-N
MW419.66 g/mol
LogP5.80
Rot. Bonds11

About N'-(cyclooctatetraenylmethyl)-N-methyl-N'-[(3-methyl-2,3-dihydropyridin-6-yl)methyl]-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]ethane-1,2-diamine;methane

N'-(cyclooctatetraenylmethyl)-N-methyl-N'-[(3-methyl-2,3-dihydropyridin-6-yl)methyl]-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]ethane-1,2-diamine;methane (PubChem CID 172578829) has the molecular formula C28H41N3 and a molecular weight of 419.66 g/mol. Its IUPAC name is N'-(cyclooctatetraenylmethyl)-N-methyl-N'-[(3-methyl-2,3-dihydropyridin-6-yl)methyl]-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]ethane-1,2-diamine;methane.

Molecular Properties

Compound NameN'-(cyclooctatetraenylmethyl)-N-methyl-N'-[(3-methyl-2,3-dihydropyridin-6-yl)methyl]-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]ethane-1,2-diamine;methane
PubChem CID172578829
Molecular FormulaC28H41N3
Molecular Weight419.66 g/mol
Exact Mass419.33
IUPAC NameN'-(cyclooctatetraenylmethyl)-N-methyl-N'-[(3-methyl-2,3-dihydropyridin-6-yl)methyl]-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]ethane-1,2-diamine;methane
SMILESC.C=C/C=C\C=C(/C)CN(C)CCN(CC1=NCC(C)C=C1)CC1=C/C=C\C=C/C=C\1
InChIInChI=1S/C27H37N3.CH4/c1-5-6-10-13-25(3)21-29(4)18-19-30(23-27-17-16-24(2)20-28-27)22-26-14-11-8-7-9-12-15-26;/h5-17,24H,1,18-23H2,2-4H3;1H4/b8-7-,9-7-,10-6-,11-8-,12-9-,14-11-,15-12-,25-13+,26-14+,26-15+;
InChIKeyAJJVBZWBKFMPJK-CTXSXDTQSA-N
XLogP5.80
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.66
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(cyclooctatetraenylmethyl)-N-methyl-N'-[(3-methyl-2,3-dihydropyridin-6-yl)methyl]-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]ethane-1,2-diamine;methane?
The IUPAC name of N'-(cyclooctatetraenylmethyl)-N-methyl-N'-[(3-methyl-2,3-dihydropyridin-6-yl)methyl]-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]ethane-1,2-diamine;methane (CID 172578829) is N'-(cyclooctatetraenylmethyl)-N-methyl-N'-[(3-methyl-2,3-dihydropyridin-6-yl)methyl]-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]ethane-1,2-diamine;methane.
What is the SMILES notation for N'-(cyclooctatetraenylmethyl)-N-methyl-N'-[(3-methyl-2,3-dihydropyridin-6-yl)methyl]-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]ethane-1,2-diamine;methane?
The canonical SMILES for N'-(cyclooctatetraenylmethyl)-N-methyl-N'-[(3-methyl-2,3-dihydropyridin-6-yl)methyl]-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]ethane-1,2-diamine;methane is C.C=C/C=C\C=C(/C)CN(C)CCN(CC1=NCC(C)C=C1)CC1=C/C=C\C=C/C=C\1.
What is the InChIKey of N'-(cyclooctatetraenylmethyl)-N-methyl-N'-[(3-methyl-2,3-dihydropyridin-6-yl)methyl]-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]ethane-1,2-diamine;methane?
The InChIKey is AJJVBZWBKFMPJK-CTXSXDTQSA-N. The full InChI is InChI=1S/C27H37N3.CH4/c1-5-6-10-13-25(3)21-29(4)18-19-30(23-27-17-16-24(2)20-28-27)22-26-14-11-8-7-9-12-15-26;/h5-17,24H,1,18-23H2,2-4H3;1H4/b8-7-,9-7-,10-6-,11-8-,12-9-,14-11-,15-12-,25-13+,26-14+,26-15+;.
What are the key properties of N'-(cyclooctatetraenylmethyl)-N-methyl-N'-[(3-methyl-2,3-dihydropyridin-6-yl)methyl]-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]ethane-1,2-diamine;methane?
N'-(cyclooctatetraenylmethyl)-N-methyl-N'-[(3-methyl-2,3-dihydropyridin-6-yl)methyl]-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]ethane-1,2-diamine;methane has a molecular weight of 419.66 g/mol, XLogP of 5.80, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(cyclooctatetraenylmethyl)-N-methyl-N'-[(3-methyl-2,3-dihydropyridin-6-yl)methyl]-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]ethane-1,2-diamine;methane is sourced from PubChem (CID 172578829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).