N-methyl-1-(10-methylheptadec-1-en-2-yloxy)butan-1-amine;nonadeca-1,10-diene;propane

C45H91NO — CID 145365450

IUPACN-methyl-1-(10-methylheptadec-1-en-2-yloxy)butan-1-amine;nonadeca-1,10-diene;propane
SMILESC=C(CCCCCCCC(C)CCCCCCC)OC(CCC)NC.C=CCCCCCCCC=CCCCCCCCC.CCC
InChIInChI=1S/C23H47NO.C19H36.C3H8/c1-6-8-9-11-14-18-21(3)19-15-12-10-13-16-20-22(4)25-23(24-5)17-7-2;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;1-3-2/h21,23-24H,4,6-20H2,1-3,5H3;3,18-19H,1,4-17H2,2H3;3H2,1-2H3
InChIKeyYSYGOSWWYGFTDW-UHFFFAOYSA-N
MW662.23 g/mol
LogP16.22
Rot. Bonds34

About N-methyl-1-(10-methylheptadec-1-en-2-yloxy)butan-1-amine;nonadeca-1,10-diene;propane

N-methyl-1-(10-methylheptadec-1-en-2-yloxy)butan-1-amine;nonadeca-1,10-diene;propane (PubChem CID 145365450) has the molecular formula C45H91NO and a molecular weight of 662.23 g/mol. Its IUPAC name is N-methyl-1-(10-methylheptadec-1-en-2-yloxy)butan-1-amine;nonadeca-1,10-diene;propane.

Molecular Properties

Compound NameN-methyl-1-(10-methylheptadec-1-en-2-yloxy)butan-1-amine;nonadeca-1,10-diene;propane
PubChem CID145365450
Molecular FormulaC45H91NO
Molecular Weight662.23 g/mol
Exact Mass661.71
IUPAC NameN-methyl-1-(10-methylheptadec-1-en-2-yloxy)butan-1-amine;nonadeca-1,10-diene;propane
SMILESC=C(CCCCCCCC(C)CCCCCCC)OC(CCC)NC.C=CCCCCCCCC=CCCCCCCCC.CCC
InChIInChI=1S/C23H47NO.C19H36.C3H8/c1-6-8-9-11-14-18-21(3)19-15-12-10-13-16-20-22(4)25-23(24-5)17-7-2;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;1-3-2/h21,23-24H,4,6-20H2,1-3,5H3;3,18-19H,1,4-17H2,2H3;3H2,1-2H3
InChIKeyYSYGOSWWYGFTDW-UHFFFAOYSA-N
XLogP16.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.23
LogP ≤ 516.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-methyl-1-(10-methylheptadec-1-en-2-yloxy)butan-1-amine;nonadeca-1,10-diene;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(10-methylheptadec-1-en-2-yloxy)butan-1-amine;nonadeca-1,10-diene;propane?
The IUPAC name of N-methyl-1-(10-methylheptadec-1-en-2-yloxy)butan-1-amine;nonadeca-1,10-diene;propane (CID 145365450) is N-methyl-1-(10-methylheptadec-1-en-2-yloxy)butan-1-amine;nonadeca-1,10-diene;propane.
What is the SMILES notation for N-methyl-1-(10-methylheptadec-1-en-2-yloxy)butan-1-amine;nonadeca-1,10-diene;propane?
The canonical SMILES for N-methyl-1-(10-methylheptadec-1-en-2-yloxy)butan-1-amine;nonadeca-1,10-diene;propane is C=C(CCCCCCCC(C)CCCCCCC)OC(CCC)NC.C=CCCCCCCCC=CCCCCCCCC.CCC.
What is the InChIKey of N-methyl-1-(10-methylheptadec-1-en-2-yloxy)butan-1-amine;nonadeca-1,10-diene;propane?
The InChIKey is YSYGOSWWYGFTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47NO.C19H36.C3H8/c1-6-8-9-11-14-18-21(3)19-15-12-10-13-16-20-22(4)25-23(24-5)17-7-2;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;1-3-2/h21,23-24H,4,6-20H2,1-3,5H3;3,18-19H,1,4-17H2,2H3;3H2,1-2H3.
What are the key properties of N-methyl-1-(10-methylheptadec-1-en-2-yloxy)butan-1-amine;nonadeca-1,10-diene;propane?
N-methyl-1-(10-methylheptadec-1-en-2-yloxy)butan-1-amine;nonadeca-1,10-diene;propane has a molecular weight of 662.23 g/mol, XLogP of 16.22, 34 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(10-methylheptadec-1-en-2-yloxy)butan-1-amine;nonadeca-1,10-diene;propane is sourced from PubChem (CID 145365450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).