ethane;1-[2-(2-ethenylpyrrolidin-1-yl)-1-(1-methylcyclohexyl)prop-2-enyl]-3-[6-(ethylamino)-2,2-dimethylhept-6-en-3-yl]urea;5-N-methyl-3-methylidene-2-N-prop-2-enyloct-1-ene-2,5-diamine

C47H92N6O — CID 143352669

IUPACethane;1-[2-(2-ethenylpyrrolidin-1-yl)-1-(1-methylcyclohexyl)prop-2-enyl]-3-[6-(ethylamino)-2,2-dimethylhept-6-en-3-yl]urea;5-N-methyl-3-methylidene-2-N-prop-2-enyloct-1-ene-2,5-diamine
SMILESC=CC1CCCN1C(=C)C(NC(=O)NC(CCC(=C)NCC)C(C)(C)C)C1(C)CCCCC1.C=CCNC(=C)C(=C)CC(CCC)NC.CC.CC.CC
InChIInChI=1S/C28H50N4O.C13H24N2.3C2H6/c1-9-23-15-14-20-32(23)22(4)25(28(8)18-12-11-13-19-28)31-26(33)30-24(27(5,6)7)17-16-21(3)29-10-2;1-6-8-13(14-5)10-11(3)12(4)15-9-7-2;3*1-2/h9,23-25,29H,1,3-4,10-20H2,2,5-8H3,(H2,30,31,33);7,13-15H,2-4,6,8-10H2,1,5H3;3*1-2H3
InChIKeyKQSWLAPDIXJAHH-UHFFFAOYSA-N
MW757.29 g/mol
LogP11.80
Rot. Bonds20

About ethane;1-[2-(2-ethenylpyrrolidin-1-yl)-1-(1-methylcyclohexyl)prop-2-enyl]-3-[6-(ethylamino)-2,2-dimethylhept-6-en-3-yl]urea;5-N-methyl-3-methylidene-2-N-prop-2-enyloct-1-ene-2,5-diamine

ethane;1-[2-(2-ethenylpyrrolidin-1-yl)-1-(1-methylcyclohexyl)prop-2-enyl]-3-[6-(ethylamino)-2,2-dimethylhept-6-en-3-yl]urea;5-N-methyl-3-methylidene-2-N-prop-2-enyloct-1-ene-2,5-diamine (PubChem CID 143352669) has the molecular formula C47H92N6O and a molecular weight of 757.29 g/mol. Its IUPAC name is ethane;1-[2-(2-ethenylpyrrolidin-1-yl)-1-(1-methylcyclohexyl)prop-2-enyl]-3-[6-(ethylamino)-2,2-dimethylhept-6-en-3-yl]urea;5-N-methyl-3-methylidene-2-N-prop-2-enyloct-1-ene-2,5-diamine.

Molecular Properties

Compound Nameethane;1-[2-(2-ethenylpyrrolidin-1-yl)-1-(1-methylcyclohexyl)prop-2-enyl]-3-[6-(ethylamino)-2,2-dimethylhept-6-en-3-yl]urea;5-N-methyl-3-methylidene-2-N-prop-2-enyloct-1-ene-2,5-diamine
PubChem CID143352669
Molecular FormulaC47H92N6O
Molecular Weight757.29 g/mol
Exact Mass756.73
IUPAC Nameethane;1-[2-(2-ethenylpyrrolidin-1-yl)-1-(1-methylcyclohexyl)prop-2-enyl]-3-[6-(ethylamino)-2,2-dimethylhept-6-en-3-yl]urea;5-N-methyl-3-methylidene-2-N-prop-2-enyloct-1-ene-2,5-diamine
SMILESC=CC1CCCN1C(=C)C(NC(=O)NC(CCC(=C)NCC)C(C)(C)C)C1(C)CCCCC1.C=CCNC(=C)C(=C)CC(CCC)NC.CC.CC.CC
InChIInChI=1S/C28H50N4O.C13H24N2.3C2H6/c1-9-23-15-14-20-32(23)22(4)25(28(8)18-12-11-13-19-28)31-26(33)30-24(27(5,6)7)17-16-21(3)29-10-2;1-6-8-13(14-5)10-11(3)12(4)15-9-7-2;3*1-2/h9,23-25,29H,1,3-4,10-20H2,2,5-8H3,(H2,30,31,33);7,13-15H,2-4,6,8-10H2,1,5H3;3*1-2H3
InChIKeyKQSWLAPDIXJAHH-UHFFFAOYSA-N
XLogP11.80
TPSA80.46 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.29
LogP ≤ 511.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-(2-ethenylpyrrolidin-1-yl)-1-(1-methylcyclohexyl)prop-2-enyl]-3-[6-(ethylamino)-2,2-dimethylhept-6-en-3-yl]urea;5-N-methyl-3-methylidene-2-N-prop-2-enyloct-1-ene-2,5-diamine?
The IUPAC name of ethane;1-[2-(2-ethenylpyrrolidin-1-yl)-1-(1-methylcyclohexyl)prop-2-enyl]-3-[6-(ethylamino)-2,2-dimethylhept-6-en-3-yl]urea;5-N-methyl-3-methylidene-2-N-prop-2-enyloct-1-ene-2,5-diamine (CID 143352669) is ethane;1-[2-(2-ethenylpyrrolidin-1-yl)-1-(1-methylcyclohexyl)prop-2-enyl]-3-[6-(ethylamino)-2,2-dimethylhept-6-en-3-yl]urea;5-N-methyl-3-methylidene-2-N-prop-2-enyloct-1-ene-2,5-diamine.
What is the SMILES notation for ethane;1-[2-(2-ethenylpyrrolidin-1-yl)-1-(1-methylcyclohexyl)prop-2-enyl]-3-[6-(ethylamino)-2,2-dimethylhept-6-en-3-yl]urea;5-N-methyl-3-methylidene-2-N-prop-2-enyloct-1-ene-2,5-diamine?
The canonical SMILES for ethane;1-[2-(2-ethenylpyrrolidin-1-yl)-1-(1-methylcyclohexyl)prop-2-enyl]-3-[6-(ethylamino)-2,2-dimethylhept-6-en-3-yl]urea;5-N-methyl-3-methylidene-2-N-prop-2-enyloct-1-ene-2,5-diamine is C=CC1CCCN1C(=C)C(NC(=O)NC(CCC(=C)NCC)C(C)(C)C)C1(C)CCCCC1.C=CCNC(=C)C(=C)CC(CCC)NC.CC.CC.CC.
What is the InChIKey of ethane;1-[2-(2-ethenylpyrrolidin-1-yl)-1-(1-methylcyclohexyl)prop-2-enyl]-3-[6-(ethylamino)-2,2-dimethylhept-6-en-3-yl]urea;5-N-methyl-3-methylidene-2-N-prop-2-enyloct-1-ene-2,5-diamine?
The InChIKey is KQSWLAPDIXJAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N4O.C13H24N2.3C2H6/c1-9-23-15-14-20-32(23)22(4)25(28(8)18-12-11-13-19-28)31-26(33)30-24(27(5,6)7)17-16-21(3)29-10-2;1-6-8-13(14-5)10-11(3)12(4)15-9-7-2;3*1-2/h9,23-25,29H,1,3-4,10-20H2,2,5-8H3,(H2,30,31,33);7,13-15H,2-4,6,8-10H2,1,5H3;3*1-2H3.
What are the key properties of ethane;1-[2-(2-ethenylpyrrolidin-1-yl)-1-(1-methylcyclohexyl)prop-2-enyl]-3-[6-(ethylamino)-2,2-dimethylhept-6-en-3-yl]urea;5-N-methyl-3-methylidene-2-N-prop-2-enyloct-1-ene-2,5-diamine?
ethane;1-[2-(2-ethenylpyrrolidin-1-yl)-1-(1-methylcyclohexyl)prop-2-enyl]-3-[6-(ethylamino)-2,2-dimethylhept-6-en-3-yl]urea;5-N-methyl-3-methylidene-2-N-prop-2-enyloct-1-ene-2,5-diamine has a molecular weight of 757.29 g/mol, XLogP of 11.80, 20 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-(2-ethenylpyrrolidin-1-yl)-1-(1-methylcyclohexyl)prop-2-enyl]-3-[6-(ethylamino)-2,2-dimethylhept-6-en-3-yl]urea;5-N-methyl-3-methylidene-2-N-prop-2-enyloct-1-ene-2,5-diamine is sourced from PubChem (CID 143352669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).