N,N-dimethyl-2-[4-[(7Z,10Z,29Z,32Z)-nonatriaconta-7,10,29,32-tetraen-20-yl]piperazin-1-yl]ethanamine

C47H89N3 — CID 138486929

IUPACN,N-dimethyl-2-[4-[(7Z,10Z,29Z,32Z)-nonatriaconta-7,10,29,32-tetraen-20-yl]piperazin-1-yl]ethanamine
SMILESCCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCCC)N1CCN(CCN(C)C)CC1
InChIInChI=1S/C47H89N3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-47(50-45-43-49(44-46-50)42-41-48(3)4)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h15-18,21-24,47H,5-14,19-20,25-46H2,1-4H3/b17-15-,18-16-,23-21-,24-22-
InChIKeyVMONHOZMFROVBW-MLLZQYMOSA-N
MW696.25 g/mol
LogP13.72
Rot. Bonds36

About N,N-dimethyl-2-[4-[(7Z,10Z,29Z,32Z)-nonatriaconta-7,10,29,32-tetraen-20-yl]piperazin-1-yl]ethanamine

N,N-dimethyl-2-[4-[(7Z,10Z,29Z,32Z)-nonatriaconta-7,10,29,32-tetraen-20-yl]piperazin-1-yl]ethanamine (PubChem CID 138486929) has the molecular formula C47H89N3 and a molecular weight of 696.25 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[(7Z,10Z,29Z,32Z)-nonatriaconta-7,10,29,32-tetraen-20-yl]piperazin-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[(7Z,10Z,29Z,32Z)-nonatriaconta-7,10,29,32-tetraen-20-yl]piperazin-1-yl]ethanamine
PubChem CID138486929
Molecular FormulaC47H89N3
Molecular Weight696.25 g/mol
Exact Mass695.71
IUPAC NameN,N-dimethyl-2-[4-[(7Z,10Z,29Z,32Z)-nonatriaconta-7,10,29,32-tetraen-20-yl]piperazin-1-yl]ethanamine
SMILESCCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCCC)N1CCN(CCN(C)C)CC1
InChIInChI=1S/C47H89N3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-47(50-45-43-49(44-46-50)42-41-48(3)4)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h15-18,21-24,47H,5-14,19-20,25-46H2,1-4H3/b17-15-,18-16-,23-21-,24-22-
InChIKeyVMONHOZMFROVBW-MLLZQYMOSA-N
XLogP13.72
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.25
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 171447799
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CID 129293430
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CID 62885074
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CID 76686112
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CID 175125330
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CID 58069831
1-octadecan-4-ylaziridine
CID 87223215
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CID 146462803

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[(7Z,10Z,29Z,32Z)-nonatriaconta-7,10,29,32-tetraen-20-yl]piperazin-1-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-[(7Z,10Z,29Z,32Z)-nonatriaconta-7,10,29,32-tetraen-20-yl]piperazin-1-yl]ethanamine (CID 138486929) is N,N-dimethyl-2-[4-[(7Z,10Z,29Z,32Z)-nonatriaconta-7,10,29,32-tetraen-20-yl]piperazin-1-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-[(7Z,10Z,29Z,32Z)-nonatriaconta-7,10,29,32-tetraen-20-yl]piperazin-1-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-[(7Z,10Z,29Z,32Z)-nonatriaconta-7,10,29,32-tetraen-20-yl]piperazin-1-yl]ethanamine is CCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCCC)N1CCN(CCN(C)C)CC1.
What is the InChIKey of N,N-dimethyl-2-[4-[(7Z,10Z,29Z,32Z)-nonatriaconta-7,10,29,32-tetraen-20-yl]piperazin-1-yl]ethanamine?
The InChIKey is VMONHOZMFROVBW-MLLZQYMOSA-N. The full InChI is InChI=1S/C47H89N3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-47(50-45-43-49(44-46-50)42-41-48(3)4)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h15-18,21-24,47H,5-14,19-20,25-46H2,1-4H3/b17-15-,18-16-,23-21-,24-22-.
What are the key properties of N,N-dimethyl-2-[4-[(7Z,10Z,29Z,32Z)-nonatriaconta-7,10,29,32-tetraen-20-yl]piperazin-1-yl]ethanamine?
N,N-dimethyl-2-[4-[(7Z,10Z,29Z,32Z)-nonatriaconta-7,10,29,32-tetraen-20-yl]piperazin-1-yl]ethanamine has a molecular weight of 696.25 g/mol, XLogP of 13.72, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[(7Z,10Z,29Z,32Z)-nonatriaconta-7,10,29,32-tetraen-20-yl]piperazin-1-yl]ethanamine is sourced from PubChem (CID 138486929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).