4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide;ethane;hydroxylamine

C35H65N5O — CID 143172565

IUPAC4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide;ethane;hydroxylamine
SMILESC=C(CCCCCC)/C(C)=C/N=C(\N)N1CCC(CN(CC)CC/C(=C/C)C2=C(C)C=CC(C)C2)CC1.CC.NO
InChIInChI=1S/C33H56N4.C2H6.H3NO/c1-8-11-12-13-14-27(5)29(7)24-35-33(34)37-21-17-30(18-22-37)25-36(10-3)20-19-31(9-2)32-23-26(4)15-16-28(32)6;2*1-2/h9,15-16,24,26,30H,5,8,10-14,17-23,25H2,1-4,6-7H3,(H2,34,35);1-2H3;2H,1H2/b29-24+,31-9-;;
InChIKeyASGUGOZJUDGIAJ-QFPOXORISA-N
MW571.94 g/mol
LogP8.37
Rot. Bonds14

About 4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide;ethane;hydroxylamine

4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide;ethane;hydroxylamine (PubChem CID 143172565) has the molecular formula C35H65N5O and a molecular weight of 571.94 g/mol. Its IUPAC name is 4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide;ethane;hydroxylamine.

Molecular Properties

Compound Name4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide;ethane;hydroxylamine
PubChem CID143172565
Molecular FormulaC35H65N5O
Molecular Weight571.94 g/mol
Exact Mass571.52
IUPAC Name4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide;ethane;hydroxylamine
SMILESC=C(CCCCCC)/C(C)=C/N=C(\N)N1CCC(CN(CC)CC/C(=C/C)C2=C(C)C=CC(C)C2)CC1.CC.NO
InChIInChI=1S/C33H56N4.C2H6.H3NO/c1-8-11-12-13-14-27(5)29(7)24-35-33(34)37-21-17-30(18-22-37)25-36(10-3)20-19-31(9-2)32-23-26(4)15-16-28(32)6;2*1-2/h9,15-16,24,26,30H,5,8,10-14,17-23,25H2,1-4,6-7H3,(H2,34,35);1-2H3;2H,1H2/b29-24+,31-9-;;
InChIKeyASGUGOZJUDGIAJ-QFPOXORISA-N
XLogP8.37
TPSA91.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.94
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide
CID 143172566

Frequently Asked Questions

What is the IUPAC name of 4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide;ethane;hydroxylamine?
The IUPAC name of 4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide;ethane;hydroxylamine (CID 143172565) is 4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide;ethane;hydroxylamine.
What is the SMILES notation for 4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide;ethane;hydroxylamine?
The canonical SMILES for 4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide;ethane;hydroxylamine is C=C(CCCCCC)/C(C)=C/N=C(\N)N1CCC(CN(CC)CC/C(=C/C)C2=C(C)C=CC(C)C2)CC1.CC.NO.
What is the InChIKey of 4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide;ethane;hydroxylamine?
The InChIKey is ASGUGOZJUDGIAJ-QFPOXORISA-N. The full InChI is InChI=1S/C33H56N4.C2H6.H3NO/c1-8-11-12-13-14-27(5)29(7)24-35-33(34)37-21-17-30(18-22-37)25-36(10-3)20-19-31(9-2)32-23-26(4)15-16-28(32)6;2*1-2/h9,15-16,24,26,30H,5,8,10-14,17-23,25H2,1-4,6-7H3,(H2,34,35);1-2H3;2H,1H2/b29-24+,31-9-;;.
What are the key properties of 4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide;ethane;hydroxylamine?
4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide;ethane;hydroxylamine has a molecular weight of 571.94 g/mol, XLogP of 8.37, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide;ethane;hydroxylamine is sourced from PubChem (CID 143172565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).