(3Z,6E,9S,10Z)-2-ethyl-9-methyl-1-azacyclopentadeca-3,6,10-triene

C17H29N — CID 166795221

IUPAC(3Z,6E,9S,10Z)-2-ethyl-9-methyl-1-azacyclopentadeca-3,6,10-triene
SMILESCCC1/C=C\C/C=C/C[C@H](C)/C=C\CCCCN1
InChIInChI=1S/C17H29N/c1-3-17-14-10-5-4-8-12-16(2)13-9-6-7-11-15-18-17/h4,8-10,13-14,16-18H,3,5-7,11-12,15H2,1-2H3/b8-4+,13-9-,14-10-/t16-,17?/m0/s1
InChIKeyCIHPMMDBCCQSMN-TYPRMZAHSA-N
MW247.43 g/mol
LogP4.62
Rot. Bonds1

About (3Z,6E,9S,10Z)-2-ethyl-9-methyl-1-azacyclopentadeca-3,6,10-triene

(3Z,6E,9S,10Z)-2-ethyl-9-methyl-1-azacyclopentadeca-3,6,10-triene (PubChem CID 166795221) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is (3Z,6E,9S,10Z)-2-ethyl-9-methyl-1-azacyclopentadeca-3,6,10-triene.

Molecular Properties

Compound Name(3Z,6E,9S,10Z)-2-ethyl-9-methyl-1-azacyclopentadeca-3,6,10-triene
PubChem CID166795221
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name(3Z,6E,9S,10Z)-2-ethyl-9-methyl-1-azacyclopentadeca-3,6,10-triene
SMILESCCC1/C=C\C/C=C/C[C@H](C)/C=C\CCCCN1
InChIInChI=1S/C17H29N/c1-3-17-14-10-5-4-8-12-16(2)13-9-6-7-11-15-18-17/h4,8-10,13-14,16-18H,3,5-7,11-12,15H2,1-2H3/b8-4+,13-9-,14-10-/t16-,17?/m0/s1
InChIKeyCIHPMMDBCCQSMN-TYPRMZAHSA-N
XLogP4.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,6E,9S,10Z)-2-ethyl-9-methyl-1-azacyclopentadeca-3,6,10-triene?
The IUPAC name of (3Z,6E,9S,10Z)-2-ethyl-9-methyl-1-azacyclopentadeca-3,6,10-triene (CID 166795221) is (3Z,6E,9S,10Z)-2-ethyl-9-methyl-1-azacyclopentadeca-3,6,10-triene.
What is the SMILES notation for (3Z,6E,9S,10Z)-2-ethyl-9-methyl-1-azacyclopentadeca-3,6,10-triene?
The canonical SMILES for (3Z,6E,9S,10Z)-2-ethyl-9-methyl-1-azacyclopentadeca-3,6,10-triene is CCC1/C=C\C/C=C/C[C@H](C)/C=C\CCCCN1.
What is the InChIKey of (3Z,6E,9S,10Z)-2-ethyl-9-methyl-1-azacyclopentadeca-3,6,10-triene?
The InChIKey is CIHPMMDBCCQSMN-TYPRMZAHSA-N. The full InChI is InChI=1S/C17H29N/c1-3-17-14-10-5-4-8-12-16(2)13-9-6-7-11-15-18-17/h4,8-10,13-14,16-18H,3,5-7,11-12,15H2,1-2H3/b8-4+,13-9-,14-10-/t16-,17?/m0/s1.
What are the key properties of (3Z,6E,9S,10Z)-2-ethyl-9-methyl-1-azacyclopentadeca-3,6,10-triene?
(3Z,6E,9S,10Z)-2-ethyl-9-methyl-1-azacyclopentadeca-3,6,10-triene has a molecular weight of 247.43 g/mol, XLogP of 4.62, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6E,9S,10Z)-2-ethyl-9-methyl-1-azacyclopentadeca-3,6,10-triene is sourced from PubChem (CID 166795221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).