2-icos-11-enoxy-N-(2-icos-11-enoxyethyl)-N-methylethanamine

C45H89NO2 — CID 123526792

IUPAC2-icos-11-enoxy-N-(2-icos-11-enoxyethyl)-N-methylethanamine
SMILESCCCCCCCCC=CCCCCCCCCCCOCCN(C)CCOCCCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C45H89NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42-47-44-40-46(3)41-45-48-43-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-45H2,1-3H3
InChIKeyADDUTUFTZFKEQZ-UHFFFAOYSA-N
MW676.21 g/mol
LogP14.59
Rot. Bonds42

About 2-icos-11-enoxy-N-(2-icos-11-enoxyethyl)-N-methylethanamine

2-icos-11-enoxy-N-(2-icos-11-enoxyethyl)-N-methylethanamine (PubChem CID 123526792) has the molecular formula C45H89NO2 and a molecular weight of 676.21 g/mol. Its IUPAC name is 2-icos-11-enoxy-N-(2-icos-11-enoxyethyl)-N-methylethanamine.

Molecular Properties

Compound Name2-icos-11-enoxy-N-(2-icos-11-enoxyethyl)-N-methylethanamine
PubChem CID123526792
Molecular FormulaC45H89NO2
Molecular Weight676.21 g/mol
Exact Mass675.69
IUPAC Name2-icos-11-enoxy-N-(2-icos-11-enoxyethyl)-N-methylethanamine
SMILESCCCCCCCCC=CCCCCCCCCCCOCCN(C)CCOCCCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C45H89NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42-47-44-40-46(3)41-45-48-43-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-45H2,1-3H3
InChIKeyADDUTUFTZFKEQZ-UHFFFAOYSA-N
XLogP14.59
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.21
LogP ≤ 514.59
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

N-(chloromethyl)-2-heptadec-8-enoxy-N-methylethanamine
CID 72521652
(Z)-1-butoxyheptadec-8-ene
CID 87205101
1-undec-4-enoxyundec-4-ene
CID 91358832
(Z)-1-(2-propoxyethoxy)octadec-9-ene
CID 121476688
2-[2-[methyl-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]amino]ethoxy]ethyl (E)-undec-5-enoate
CID 89272529
(Z)-1-ethoxynonadec-9-ene
CID 87517612
(Z)-1-ethoxypentadec-7-ene
CID 87516958
1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene
CID 54078001
(Z)-13-propoxytridec-5-ene
CID 87204974
15-ethoxypentadec-7-ene
CID 91170991
3-hexoxy-N-methyl-N-propylpropan-1-amine
CID 155459820
3-(dimethylamino)-N,N-bis[2-[(Z)-octadec-9-enoxy]ethyl]propanamide
CID 89427345

Frequently Asked Questions

What is the IUPAC name of 2-icos-11-enoxy-N-(2-icos-11-enoxyethyl)-N-methylethanamine?
The IUPAC name of 2-icos-11-enoxy-N-(2-icos-11-enoxyethyl)-N-methylethanamine (CID 123526792) is 2-icos-11-enoxy-N-(2-icos-11-enoxyethyl)-N-methylethanamine.
What is the SMILES notation for 2-icos-11-enoxy-N-(2-icos-11-enoxyethyl)-N-methylethanamine?
The canonical SMILES for 2-icos-11-enoxy-N-(2-icos-11-enoxyethyl)-N-methylethanamine is CCCCCCCCC=CCCCCCCCCCCOCCN(C)CCOCCCCCCCCCCC=CCCCCCCCC.
What is the InChIKey of 2-icos-11-enoxy-N-(2-icos-11-enoxyethyl)-N-methylethanamine?
The InChIKey is ADDUTUFTZFKEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H89NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42-47-44-40-46(3)41-45-48-43-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-45H2,1-3H3.
What are the key properties of 2-icos-11-enoxy-N-(2-icos-11-enoxyethyl)-N-methylethanamine?
2-icos-11-enoxy-N-(2-icos-11-enoxyethyl)-N-methylethanamine has a molecular weight of 676.21 g/mol, XLogP of 14.59, 42 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-icos-11-enoxy-N-(2-icos-11-enoxyethyl)-N-methylethanamine is sourced from PubChem (CID 123526792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).