ethane;N'-methyl-N-[1-[(4E,6Z,8Z)-3-methyldeca-4,6,8-trienyl]piperidin-4-yl]-N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]methanimidamide

C27H45N3 — CID 142084595

IUPACethane;N'-methyl-N-[1-[(4E,6Z,8Z)-3-methyldeca-4,6,8-trienyl]piperidin-4-yl]-N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]methanimidamide
SMILESC=C(C)/C=C\C(=C)N(/C=N/C)C1CCN(CCC(C)/C=C/C=C\C=C/C)CC1.CC
InChIInChI=1S/C25H39N3.C2H6/c1-7-8-9-10-11-12-23(4)15-18-27-19-16-25(17-20-27)28(21-26-6)24(5)14-13-22(2)3;1-2/h7-14,21,23,25H,2,5,15-20H2,1,3-4,6H3;1-2H3/b8-7-,10-9-,12-11+,14-13-,26-21+;
InChIKeyDGXXUJYCRWKXOR-JSZPHQGVSA-N
MW411.68 g/mol
LogP6.80
Rot. Bonds11

About ethane;N'-methyl-N-[1-[(4E,6Z,8Z)-3-methyldeca-4,6,8-trienyl]piperidin-4-yl]-N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]methanimidamide

ethane;N'-methyl-N-[1-[(4E,6Z,8Z)-3-methyldeca-4,6,8-trienyl]piperidin-4-yl]-N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]methanimidamide (PubChem CID 142084595) has the molecular formula C27H45N3 and a molecular weight of 411.68 g/mol. Its IUPAC name is ethane;N'-methyl-N-[1-[(4E,6Z,8Z)-3-methyldeca-4,6,8-trienyl]piperidin-4-yl]-N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]methanimidamide.

Molecular Properties

Compound Nameethane;N'-methyl-N-[1-[(4E,6Z,8Z)-3-methyldeca-4,6,8-trienyl]piperidin-4-yl]-N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]methanimidamide
PubChem CID142084595
Molecular FormulaC27H45N3
Molecular Weight411.68 g/mol
Exact Mass411.36
IUPAC Nameethane;N'-methyl-N-[1-[(4E,6Z,8Z)-3-methyldeca-4,6,8-trienyl]piperidin-4-yl]-N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]methanimidamide
SMILESC=C(C)/C=C\C(=C)N(/C=N/C)C1CCN(CCC(C)/C=C/C=C\C=C/C)CC1.CC
InChIInChI=1S/C25H39N3.C2H6/c1-7-8-9-10-11-12-23(4)15-18-27-19-16-25(17-20-27)28(21-26-6)24(5)14-13-22(2)3;1-2/h7-14,21,23,25H,2,5,15-20H2,1,3-4,6H3;1-2H3/b8-7-,10-9-,12-11+,14-13-,26-21+;
InChIKeyDGXXUJYCRWKXOR-JSZPHQGVSA-N
XLogP6.80
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.68
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N'-methyl-N-[1-[(4E,6Z,8Z)-3-methyldeca-4,6,8-trienyl]piperidin-4-yl]-N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]methanimidamide?
The IUPAC name of ethane;N'-methyl-N-[1-[(4E,6Z,8Z)-3-methyldeca-4,6,8-trienyl]piperidin-4-yl]-N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]methanimidamide (CID 142084595) is ethane;N'-methyl-N-[1-[(4E,6Z,8Z)-3-methyldeca-4,6,8-trienyl]piperidin-4-yl]-N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]methanimidamide.
What is the SMILES notation for ethane;N'-methyl-N-[1-[(4E,6Z,8Z)-3-methyldeca-4,6,8-trienyl]piperidin-4-yl]-N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]methanimidamide?
The canonical SMILES for ethane;N'-methyl-N-[1-[(4E,6Z,8Z)-3-methyldeca-4,6,8-trienyl]piperidin-4-yl]-N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]methanimidamide is C=C(C)/C=C\C(=C)N(/C=N/C)C1CCN(CCC(C)/C=C/C=C\C=C/C)CC1.CC.
What is the InChIKey of ethane;N'-methyl-N-[1-[(4E,6Z,8Z)-3-methyldeca-4,6,8-trienyl]piperidin-4-yl]-N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]methanimidamide?
The InChIKey is DGXXUJYCRWKXOR-JSZPHQGVSA-N. The full InChI is InChI=1S/C25H39N3.C2H6/c1-7-8-9-10-11-12-23(4)15-18-27-19-16-25(17-20-27)28(21-26-6)24(5)14-13-22(2)3;1-2/h7-14,21,23,25H,2,5,15-20H2,1,3-4,6H3;1-2H3/b8-7-,10-9-,12-11+,14-13-,26-21+;.
What are the key properties of ethane;N'-methyl-N-[1-[(4E,6Z,8Z)-3-methyldeca-4,6,8-trienyl]piperidin-4-yl]-N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]methanimidamide?
ethane;N'-methyl-N-[1-[(4E,6Z,8Z)-3-methyldeca-4,6,8-trienyl]piperidin-4-yl]-N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]methanimidamide has a molecular weight of 411.68 g/mol, XLogP of 6.80, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N'-methyl-N-[1-[(4E,6Z,8Z)-3-methyldeca-4,6,8-trienyl]piperidin-4-yl]-N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]methanimidamide is sourced from PubChem (CID 142084595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).