acetylene;ethane;ethene;4-(7-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine;1-methyl-4-propan-2-ylbenzene

C33H54N2 — CID 143182366

IUPACacetylene;ethane;ethene;4-(7-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine;1-methyl-4-propan-2-ylbenzene
SMILESC#C.C=C.CC.CCc1cc2c(cc1C)CCN(CCCCNC)C2.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C17H28N2.C10H14.C2H6.C2H4.C2H2/c1-4-15-12-17-13-19(9-6-5-8-18-3)10-7-16(17)11-14(15)2;1-8(2)10-6-4-9(3)5-7-10;3*1-2/h11-12,18H,4-10,13H2,1-3H3;4-8H,1-3H3;1-2H3;1-2H2;1-2H
InChIKeyYTLCHOWIEKPEJH-UHFFFAOYSA-N
MW478.81 g/mol
LogP8.11
Rot. Bonds7

About acetylene;ethane;ethene;4-(7-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine;1-methyl-4-propan-2-ylbenzene

acetylene;ethane;ethene;4-(7-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine;1-methyl-4-propan-2-ylbenzene (PubChem CID 143182366) has the molecular formula C33H54N2 and a molecular weight of 478.81 g/mol. Its IUPAC name is acetylene;ethane;ethene;4-(7-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine;1-methyl-4-propan-2-ylbenzene.

Molecular Properties

Compound Nameacetylene;ethane;ethene;4-(7-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine;1-methyl-4-propan-2-ylbenzene
PubChem CID143182366
Molecular FormulaC33H54N2
Molecular Weight478.81 g/mol
Exact Mass478.43
IUPAC Nameacetylene;ethane;ethene;4-(7-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine;1-methyl-4-propan-2-ylbenzene
SMILESC#C.C=C.CC.CCc1cc2c(cc1C)CCN(CCCCNC)C2.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C17H28N2.C10H14.C2H6.C2H4.C2H2/c1-4-15-12-17-13-19(9-6-5-8-18-3)10-7-16(17)11-14(15)2;1-8(2)10-6-4-9(3)5-7-10;3*1-2/h11-12,18H,4-10,13H2,1-3H3;4-8H,1-3H3;1-2H3;1-2H2;1-2H
InChIKeyYTLCHOWIEKPEJH-UHFFFAOYSA-N
XLogP8.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.81
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;ethene;4-(7-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine;1-methyl-4-propan-2-ylbenzene?
The IUPAC name of acetylene;ethane;ethene;4-(7-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine;1-methyl-4-propan-2-ylbenzene (CID 143182366) is acetylene;ethane;ethene;4-(7-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine;1-methyl-4-propan-2-ylbenzene.
What is the SMILES notation for acetylene;ethane;ethene;4-(7-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine;1-methyl-4-propan-2-ylbenzene?
The canonical SMILES for acetylene;ethane;ethene;4-(7-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine;1-methyl-4-propan-2-ylbenzene is C#C.C=C.CC.CCc1cc2c(cc1C)CCN(CCCCNC)C2.Cc1ccc(C(C)C)cc1.
What is the InChIKey of acetylene;ethane;ethene;4-(7-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine;1-methyl-4-propan-2-ylbenzene?
The InChIKey is YTLCHOWIEKPEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2.C10H14.C2H6.C2H4.C2H2/c1-4-15-12-17-13-19(9-6-5-8-18-3)10-7-16(17)11-14(15)2;1-8(2)10-6-4-9(3)5-7-10;3*1-2/h11-12,18H,4-10,13H2,1-3H3;4-8H,1-3H3;1-2H3;1-2H2;1-2H.
What are the key properties of acetylene;ethane;ethene;4-(7-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine;1-methyl-4-propan-2-ylbenzene?
acetylene;ethane;ethene;4-(7-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine;1-methyl-4-propan-2-ylbenzene has a molecular weight of 478.81 g/mol, XLogP of 8.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;ethene;4-(7-ethyl-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine;1-methyl-4-propan-2-ylbenzene is sourced from PubChem (CID 143182366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).