(2E,4Z,6E)-6-methyl-N-propyl-N-(thietan-2-ylmethyl)octa-2,4,6-trien-3-amine

C16H27NS — CID 168895131

IUPAC(2E,4Z,6E)-6-methyl-N-propyl-N-(thietan-2-ylmethyl)octa-2,4,6-trien-3-amine
SMILESC/C=C(C)/C=C\C(=C/C)N(CCC)CC1CCS1
InChIInChI=1S/C16H27NS/c1-5-11-17(13-16-10-12-18-16)15(7-3)9-8-14(4)6-2/h6-9,16H,5,10-13H2,1-4H3/b9-8-,14-6+,15-7+
InChIKeyBWNGKJLAJNPPCN-MXGHTANRSA-N
MW265.47 g/mol
LogP4.63
Rot. Bonds7

About (2E,4Z,6E)-6-methyl-N-propyl-N-(thietan-2-ylmethyl)octa-2,4,6-trien-3-amine

(2E,4Z,6E)-6-methyl-N-propyl-N-(thietan-2-ylmethyl)octa-2,4,6-trien-3-amine (PubChem CID 168895131) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is (2E,4Z,6E)-6-methyl-N-propyl-N-(thietan-2-ylmethyl)octa-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4Z,6E)-6-methyl-N-propyl-N-(thietan-2-ylmethyl)octa-2,4,6-trien-3-amine
PubChem CID168895131
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC Name(2E,4Z,6E)-6-methyl-N-propyl-N-(thietan-2-ylmethyl)octa-2,4,6-trien-3-amine
SMILESC/C=C(C)/C=C\C(=C/C)N(CCC)CC1CCS1
InChIInChI=1S/C16H27NS/c1-5-11-17(13-16-10-12-18-16)15(7-3)9-8-14(4)6-2/h6-9,16H,5,10-13H2,1-4H3/b9-8-,14-6+,15-7+
InChIKeyBWNGKJLAJNPPCN-MXGHTANRSA-N
XLogP4.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.47
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6E)-6-methyl-N-propyl-N-(thietan-2-ylmethyl)octa-2,4,6-trien-3-amine?
The IUPAC name of (2E,4Z,6E)-6-methyl-N-propyl-N-(thietan-2-ylmethyl)octa-2,4,6-trien-3-amine (CID 168895131) is (2E,4Z,6E)-6-methyl-N-propyl-N-(thietan-2-ylmethyl)octa-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4Z,6E)-6-methyl-N-propyl-N-(thietan-2-ylmethyl)octa-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4Z,6E)-6-methyl-N-propyl-N-(thietan-2-ylmethyl)octa-2,4,6-trien-3-amine is C/C=C(C)/C=C\C(=C/C)N(CCC)CC1CCS1.
What is the InChIKey of (2E,4Z,6E)-6-methyl-N-propyl-N-(thietan-2-ylmethyl)octa-2,4,6-trien-3-amine?
The InChIKey is BWNGKJLAJNPPCN-MXGHTANRSA-N. The full InChI is InChI=1S/C16H27NS/c1-5-11-17(13-16-10-12-18-16)15(7-3)9-8-14(4)6-2/h6-9,16H,5,10-13H2,1-4H3/b9-8-,14-6+,15-7+.
What are the key properties of (2E,4Z,6E)-6-methyl-N-propyl-N-(thietan-2-ylmethyl)octa-2,4,6-trien-3-amine?
(2E,4Z,6E)-6-methyl-N-propyl-N-(thietan-2-ylmethyl)octa-2,4,6-trien-3-amine has a molecular weight of 265.47 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E)-6-methyl-N-propyl-N-(thietan-2-ylmethyl)octa-2,4,6-trien-3-amine is sourced from PubChem (CID 168895131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).