3-[[4-[18-[4-(2-cyanoethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]amino]propanenitrile

C46H60N4O2 — CID 153399552

IUPAC3-[[4-[18-[4-(2-cyanoethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]amino]propanenitrile
SMILESCC(C=CC=C(C)C=CC1=C(C)C(=O)C(NCCC#N)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(NCCC#N)CC1(C)C
InChIInChI=1S/C46H60N4O2/c1-33(19-13-21-35(3)23-25-39-37(5)43(51)41(31-45(39,7)8)49-29-15-27-47)17-11-12-18-34(2)20-14-22-36(4)24-26-40-38(6)44(52)42(32-46(40,9)10)50-30-16-28-48/h11-14,17-26,41-42,49-50H,15-16,29-32H2,1-10H3
InChIKeyOBGVTULRHJCHOU-UHFFFAOYSA-N
MW701.01 g/mol
LogP9.93
Rot. Bonds16

About 3-[[4-[18-[4-(2-cyanoethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]amino]propanenitrile

3-[[4-[18-[4-(2-cyanoethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]amino]propanenitrile (PubChem CID 153399552) has the molecular formula C46H60N4O2 and a molecular weight of 701.01 g/mol. Its IUPAC name is 3-[[4-[18-[4-(2-cyanoethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[4-[18-[4-(2-cyanoethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]amino]propanenitrile
PubChem CID153399552
Molecular FormulaC46H60N4O2
Molecular Weight701.01 g/mol
Exact Mass700.47
IUPAC Name3-[[4-[18-[4-(2-cyanoethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]amino]propanenitrile
SMILESCC(C=CC=C(C)C=CC1=C(C)C(=O)C(NCCC#N)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(NCCC#N)CC1(C)C
InChIInChI=1S/C46H60N4O2/c1-33(19-13-21-35(3)23-25-39-37(5)43(51)41(31-45(39,7)8)49-29-15-27-47)17-11-12-18-34(2)20-14-22-36(4)24-26-40-38(6)44(52)42(32-46(40,9)10)50-30-16-28-48/h11-14,17-26,41-42,49-50H,15-16,29-32H2,1-10H3
InChIKeyOBGVTULRHJCHOU-UHFFFAOYSA-N
XLogP9.93
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.01
LogP ≤ 59.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[4-[18-[4-(2-cyanoethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]amino]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[18-[4-(2-cyanoethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]amino]propanenitrile?
The IUPAC name of 3-[[4-[18-[4-(2-cyanoethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]amino]propanenitrile (CID 153399552) is 3-[[4-[18-[4-(2-cyanoethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]amino]propanenitrile.
What is the SMILES notation for 3-[[4-[18-[4-(2-cyanoethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]amino]propanenitrile?
The canonical SMILES for 3-[[4-[18-[4-(2-cyanoethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]amino]propanenitrile is CC(C=CC=C(C)C=CC1=C(C)C(=O)C(NCCC#N)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(NCCC#N)CC1(C)C.
What is the InChIKey of 3-[[4-[18-[4-(2-cyanoethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]amino]propanenitrile?
The InChIKey is OBGVTULRHJCHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60N4O2/c1-33(19-13-21-35(3)23-25-39-37(5)43(51)41(31-45(39,7)8)49-29-15-27-47)17-11-12-18-34(2)20-14-22-36(4)24-26-40-38(6)44(52)42(32-46(40,9)10)50-30-16-28-48/h11-14,17-26,41-42,49-50H,15-16,29-32H2,1-10H3.
What are the key properties of 3-[[4-[18-[4-(2-cyanoethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]amino]propanenitrile?
3-[[4-[18-[4-(2-cyanoethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]amino]propanenitrile has a molecular weight of 701.01 g/mol, XLogP of 9.93, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[18-[4-(2-cyanoethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]amino]propanenitrile is sourced from PubChem (CID 153399552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).