dimethyl-prop-2-enyl-undecylazanium;(3Z)-2-methoxy-6-methyl-3-propan-2-ylhepta-1,3,5-triene

C28H54NO+ — CID 155712830

IUPACdimethyl-prop-2-enyl-undecylazanium;(3Z)-2-methoxy-6-methyl-3-propan-2-ylhepta-1,3,5-triene
SMILESC=C(OC)/C(=C\C=C(C)C)C(C)C.C=CC[N+](C)(C)CCCCCCCCCCC
InChIInChI=1S/C16H34N.C12H20O/c1-5-7-8-9-10-11-12-13-14-16-17(3,4)15-6-2;1-9(2)7-8-12(10(3)4)11(5)13-6/h6H,2,5,7-16H2,1,3-4H3;7-8,10H,5H2,1-4,6H3/q+1;/b;12-8-
InChIKeyNLYRROXBLCJQED-XGFRQXOSSA-N
MW420.75 g/mol
LogP8.47
Rot. Bonds16

About dimethyl-prop-2-enyl-undecylazanium;(3Z)-2-methoxy-6-methyl-3-propan-2-ylhepta-1,3,5-triene

dimethyl-prop-2-enyl-undecylazanium;(3Z)-2-methoxy-6-methyl-3-propan-2-ylhepta-1,3,5-triene (PubChem CID 155712830) has the molecular formula C28H54NO+ and a molecular weight of 420.75 g/mol. Its IUPAC name is dimethyl-prop-2-enyl-undecylazanium;(3Z)-2-methoxy-6-methyl-3-propan-2-ylhepta-1,3,5-triene.

Molecular Properties

Compound Namedimethyl-prop-2-enyl-undecylazanium;(3Z)-2-methoxy-6-methyl-3-propan-2-ylhepta-1,3,5-triene
PubChem CID155712830
Molecular FormulaC28H54NO+
Molecular Weight420.75 g/mol
Exact Mass420.42
IUPAC Namedimethyl-prop-2-enyl-undecylazanium;(3Z)-2-methoxy-6-methyl-3-propan-2-ylhepta-1,3,5-triene
SMILESC=C(OC)/C(=C\C=C(C)C)C(C)C.C=CC[N+](C)(C)CCCCCCCCCCC
InChIInChI=1S/C16H34N.C12H20O/c1-5-7-8-9-10-11-12-13-14-16-17(3,4)15-6-2;1-9(2)7-8-12(10(3)4)11(5)13-6/h6H,2,5,7-16H2,1,3-4H3;7-8,10H,5H2,1-4,6H3/q+1;/b;12-8-
InChIKeyNLYRROXBLCJQED-XGFRQXOSSA-N
XLogP8.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.75
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-prop-2-enyl-undecylazanium;(3Z)-2-methoxy-6-methyl-3-propan-2-ylhepta-1,3,5-triene?
The IUPAC name of dimethyl-prop-2-enyl-undecylazanium;(3Z)-2-methoxy-6-methyl-3-propan-2-ylhepta-1,3,5-triene (CID 155712830) is dimethyl-prop-2-enyl-undecylazanium;(3Z)-2-methoxy-6-methyl-3-propan-2-ylhepta-1,3,5-triene.
What is the SMILES notation for dimethyl-prop-2-enyl-undecylazanium;(3Z)-2-methoxy-6-methyl-3-propan-2-ylhepta-1,3,5-triene?
The canonical SMILES for dimethyl-prop-2-enyl-undecylazanium;(3Z)-2-methoxy-6-methyl-3-propan-2-ylhepta-1,3,5-triene is C=C(OC)/C(=C\C=C(C)C)C(C)C.C=CC[N+](C)(C)CCCCCCCCCCC.
What is the InChIKey of dimethyl-prop-2-enyl-undecylazanium;(3Z)-2-methoxy-6-methyl-3-propan-2-ylhepta-1,3,5-triene?
The InChIKey is NLYRROXBLCJQED-XGFRQXOSSA-N. The full InChI is InChI=1S/C16H34N.C12H20O/c1-5-7-8-9-10-11-12-13-14-16-17(3,4)15-6-2;1-9(2)7-8-12(10(3)4)11(5)13-6/h6H,2,5,7-16H2,1,3-4H3;7-8,10H,5H2,1-4,6H3/q+1;/b;12-8-.
What are the key properties of dimethyl-prop-2-enyl-undecylazanium;(3Z)-2-methoxy-6-methyl-3-propan-2-ylhepta-1,3,5-triene?
dimethyl-prop-2-enyl-undecylazanium;(3Z)-2-methoxy-6-methyl-3-propan-2-ylhepta-1,3,5-triene has a molecular weight of 420.75 g/mol, XLogP of 8.47, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-prop-2-enyl-undecylazanium;(3Z)-2-methoxy-6-methyl-3-propan-2-ylhepta-1,3,5-triene is sourced from PubChem (CID 155712830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).