ethane;4-ethylheptane;methanol;methoxymethane;1-[(4Z,6E)-6-methoxy-3-methylnona-4,6-dien-2-yl]-N-methylpiperidin-4-amine

C33H74N2O3 — CID 143623492

IUPACethane;4-ethylheptane;methanol;methoxymethane;1-[(4Z,6E)-6-methoxy-3-methylnona-4,6-dien-2-yl]-N-methylpiperidin-4-amine
SMILESCC.CC.CC/C=C(\C=C/C(C)C(C)N1CCC(NC)CC1)OC.CCCC(CC)CCC.CO.COC
InChIInChI=1S/C17H32N2O.C9H20.C2H6O.2C2H6.CH4O/c1-6-7-17(20-5)9-8-14(2)15(3)19-12-10-16(18-4)11-13-19;1-4-7-9(6-3)8-5-2;1-3-2;3*1-2/h7-9,14-16,18H,6,10-13H2,1-5H3;9H,4-8H2,1-3H3;1-2H3;2*1-2H3;2H,1H3/b9-8-,17-7+;;;;;
InChIKeyYMSNDYXNTXFJTQ-OIMKYZNUSA-N
MW546.97 g/mol
LogP8.73
Rot. Bonds12

About ethane;4-ethylheptane;methanol;methoxymethane;1-[(4Z,6E)-6-methoxy-3-methylnona-4,6-dien-2-yl]-N-methylpiperidin-4-amine

ethane;4-ethylheptane;methanol;methoxymethane;1-[(4Z,6E)-6-methoxy-3-methylnona-4,6-dien-2-yl]-N-methylpiperidin-4-amine (PubChem CID 143623492) has the molecular formula C33H74N2O3 and a molecular weight of 546.97 g/mol. Its IUPAC name is ethane;4-ethylheptane;methanol;methoxymethane;1-[(4Z,6E)-6-methoxy-3-methylnona-4,6-dien-2-yl]-N-methylpiperidin-4-amine.

Molecular Properties

Compound Nameethane;4-ethylheptane;methanol;methoxymethane;1-[(4Z,6E)-6-methoxy-3-methylnona-4,6-dien-2-yl]-N-methylpiperidin-4-amine
PubChem CID143623492
Molecular FormulaC33H74N2O3
Molecular Weight546.97 g/mol
Exact Mass546.57
IUPAC Nameethane;4-ethylheptane;methanol;methoxymethane;1-[(4Z,6E)-6-methoxy-3-methylnona-4,6-dien-2-yl]-N-methylpiperidin-4-amine
SMILESCC.CC.CC/C=C(\C=C/C(C)C(C)N1CCC(NC)CC1)OC.CCCC(CC)CCC.CO.COC
InChIInChI=1S/C17H32N2O.C9H20.C2H6O.2C2H6.CH4O/c1-6-7-17(20-5)9-8-14(2)15(3)19-12-10-16(18-4)11-13-19;1-4-7-9(6-3)8-5-2;1-3-2;3*1-2/h7-9,14-16,18H,6,10-13H2,1-5H3;9H,4-8H2,1-3H3;1-2H3;2*1-2H3;2H,1H3/b9-8-,17-7+;;;;;
InChIKeyYMSNDYXNTXFJTQ-OIMKYZNUSA-N
XLogP8.73
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.97
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;4-ethylheptane;methanol;methoxymethane;1-[(4Z,6E)-6-methoxy-3-methylnona-4,6-dien-2-yl]-N-methylpiperidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

N'-[(3E,5E)-3,5-dimethoxyhepta-3,5-dienyl]-N'-[3-ethyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-2-methylpropane-1,3-diamine;ethane;methanol
CID 145027123
1-[(4Z,6E)-6-methoxy-3-methylnona-4,6-dien-2-yl]-N-methylpiperidin-4-amine
CID 143623493

Frequently Asked Questions

What is the IUPAC name of ethane;4-ethylheptane;methanol;methoxymethane;1-[(4Z,6E)-6-methoxy-3-methylnona-4,6-dien-2-yl]-N-methylpiperidin-4-amine?
The IUPAC name of ethane;4-ethylheptane;methanol;methoxymethane;1-[(4Z,6E)-6-methoxy-3-methylnona-4,6-dien-2-yl]-N-methylpiperidin-4-amine (CID 143623492) is ethane;4-ethylheptane;methanol;methoxymethane;1-[(4Z,6E)-6-methoxy-3-methylnona-4,6-dien-2-yl]-N-methylpiperidin-4-amine.
What is the SMILES notation for ethane;4-ethylheptane;methanol;methoxymethane;1-[(4Z,6E)-6-methoxy-3-methylnona-4,6-dien-2-yl]-N-methylpiperidin-4-amine?
The canonical SMILES for ethane;4-ethylheptane;methanol;methoxymethane;1-[(4Z,6E)-6-methoxy-3-methylnona-4,6-dien-2-yl]-N-methylpiperidin-4-amine is CC.CC.CC/C=C(\C=C/C(C)C(C)N1CCC(NC)CC1)OC.CCCC(CC)CCC.CO.COC.
What is the InChIKey of ethane;4-ethylheptane;methanol;methoxymethane;1-[(4Z,6E)-6-methoxy-3-methylnona-4,6-dien-2-yl]-N-methylpiperidin-4-amine?
The InChIKey is YMSNDYXNTXFJTQ-OIMKYZNUSA-N. The full InChI is InChI=1S/C17H32N2O.C9H20.C2H6O.2C2H6.CH4O/c1-6-7-17(20-5)9-8-14(2)15(3)19-12-10-16(18-4)11-13-19;1-4-7-9(6-3)8-5-2;1-3-2;3*1-2/h7-9,14-16,18H,6,10-13H2,1-5H3;9H,4-8H2,1-3H3;1-2H3;2*1-2H3;2H,1H3/b9-8-,17-7+;;;;;.
What are the key properties of ethane;4-ethylheptane;methanol;methoxymethane;1-[(4Z,6E)-6-methoxy-3-methylnona-4,6-dien-2-yl]-N-methylpiperidin-4-amine?
ethane;4-ethylheptane;methanol;methoxymethane;1-[(4Z,6E)-6-methoxy-3-methylnona-4,6-dien-2-yl]-N-methylpiperidin-4-amine has a molecular weight of 546.97 g/mol, XLogP of 8.73, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethylheptane;methanol;methoxymethane;1-[(4Z,6E)-6-methoxy-3-methylnona-4,6-dien-2-yl]-N-methylpiperidin-4-amine is sourced from PubChem (CID 143623492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).