N,N-dimethyl-2-[4-[(Z)-2-methylidenedodec-10-enyl]-1-benzothiophen-3-yl]ethanamine

C25H37NS — CID 156821149

IUPACN,N-dimethyl-2-[4-[(Z)-2-methylidenedodec-10-enyl]-1-benzothiophen-3-yl]ethanamine
SMILESC=C(CCCCCCC/C=C\C)Cc1cccc2scc(CCN(C)C)c12
InChIInChI=1S/C25H37NS/c1-5-6-7-8-9-10-11-12-14-21(2)19-22-15-13-16-24-25(22)23(20-27-24)17-18-26(3)4/h5-6,13,15-16,20H,2,7-12,14,17-19H2,1,3-4H3/b6-5-
InChIKeyXYBBJHZOSBEQQP-WAYWQWQTSA-N
MW383.65 g/mol
LogP7.41
Rot. Bonds13

About N,N-dimethyl-2-[4-[(Z)-2-methylidenedodec-10-enyl]-1-benzothiophen-3-yl]ethanamine

N,N-dimethyl-2-[4-[(Z)-2-methylidenedodec-10-enyl]-1-benzothiophen-3-yl]ethanamine (PubChem CID 156821149) has the molecular formula C25H37NS and a molecular weight of 383.65 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[(Z)-2-methylidenedodec-10-enyl]-1-benzothiophen-3-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[(Z)-2-methylidenedodec-10-enyl]-1-benzothiophen-3-yl]ethanamine
PubChem CID156821149
Molecular FormulaC25H37NS
Molecular Weight383.65 g/mol
Exact Mass383.26
IUPAC NameN,N-dimethyl-2-[4-[(Z)-2-methylidenedodec-10-enyl]-1-benzothiophen-3-yl]ethanamine
SMILESC=C(CCCCCCC/C=C\C)Cc1cccc2scc(CCN(C)C)c12
InChIInChI=1S/C25H37NS/c1-5-6-7-8-9-10-11-12-14-21(2)19-22-15-13-16-24-25(22)23(20-27-24)17-18-26(3)4/h5-6,13,15-16,20H,2,7-12,14,17-19H2,1,3-4H3/b6-5-
InChIKeyXYBBJHZOSBEQQP-WAYWQWQTSA-N
XLogP7.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.65
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[(Z)-2-methylidenedodec-10-enyl]-1-benzothiophen-3-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-[(Z)-2-methylidenedodec-10-enyl]-1-benzothiophen-3-yl]ethanamine (CID 156821149) is N,N-dimethyl-2-[4-[(Z)-2-methylidenedodec-10-enyl]-1-benzothiophen-3-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-[(Z)-2-methylidenedodec-10-enyl]-1-benzothiophen-3-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-[(Z)-2-methylidenedodec-10-enyl]-1-benzothiophen-3-yl]ethanamine is C=C(CCCCCCC/C=C\C)Cc1cccc2scc(CCN(C)C)c12.
What is the InChIKey of N,N-dimethyl-2-[4-[(Z)-2-methylidenedodec-10-enyl]-1-benzothiophen-3-yl]ethanamine?
The InChIKey is XYBBJHZOSBEQQP-WAYWQWQTSA-N. The full InChI is InChI=1S/C25H37NS/c1-5-6-7-8-9-10-11-12-14-21(2)19-22-15-13-16-24-25(22)23(20-27-24)17-18-26(3)4/h5-6,13,15-16,20H,2,7-12,14,17-19H2,1,3-4H3/b6-5-.
What are the key properties of N,N-dimethyl-2-[4-[(Z)-2-methylidenedodec-10-enyl]-1-benzothiophen-3-yl]ethanamine?
N,N-dimethyl-2-[4-[(Z)-2-methylidenedodec-10-enyl]-1-benzothiophen-3-yl]ethanamine has a molecular weight of 383.65 g/mol, XLogP of 7.41, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[(Z)-2-methylidenedodec-10-enyl]-1-benzothiophen-3-yl]ethanamine is sourced from PubChem (CID 156821149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).