(11Z)-11-[amino-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-5-methyl-6H-benzo[c][1]benzazocin-12-amine;ethane;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanal;3-(methylamino)propanal

C48H82N7O13PS2 — CID 169146685

IUPAC(11Z)-11-[amino-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-5-methyl-6H-benzo[c][1]benzazocin-12-amine;ethane;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanal;3-(methylamino)propanal
SMILESCC.CN1Cc2ccccc2/C(N(N)CCOCCOCCOCCOCCOCCN)=C(/N)c2ccccc21.CNCCC=O.COOP(O)(=S)OCCCCCCSC1CC(=O)N(CCC=O)C1=O
InChIInChI=1S/C28H43N5O5.C14H24NO7PS2.C4H9NO.C2H6/c1-32-22-23-6-2-3-7-24(23)28(27(30)25-8-4-5-9-26(25)32)33(31)11-13-35-15-17-37-19-21-38-20-18-36-16-14-34-12-10-29;1-20-22-23(19,24)21-9-4-2-3-5-10-25-12-11-13(17)15(14(12)18)7-6-8-16;1-5-3-2-4-6;1-2/h2-9H,10-22,29-31H2,1H3;8,12H,2-7,9-11H2,1H3,(H,19,24);4-5H,2-3H2,1H3;1-2H3/b28-27-;;;
InChIKeyUKJKSIUCFMEUFF-LQLYOVJDSA-N
MW1060.33 g/mol
LogP4.27
Rot. Bonds35

About (11Z)-11-[amino-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-5-methyl-6H-benzo[c][1]benzazocin-12-amine;ethane;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanal;3-(methylamino)propanal

(11Z)-11-[amino-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-5-methyl-6H-benzo[c][1]benzazocin-12-amine;ethane;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanal;3-(methylamino)propanal (PubChem CID 169146685) has the molecular formula C48H82N7O13PS2 and a molecular weight of 1060.33 g/mol. Its IUPAC name is (11Z)-11-[amino-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-5-methyl-6H-benzo[c][1]benzazocin-12-amine;ethane;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanal;3-(methylamino)propanal.

Molecular Properties

Compound Name(11Z)-11-[amino-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-5-methyl-6H-benzo[c][1]benzazocin-12-amine;ethane;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanal;3-(methylamino)propanal
PubChem CID169146685
Molecular FormulaC48H82N7O13PS2
Molecular Weight1060.33 g/mol
Exact Mass1059.51
IUPAC Name(11Z)-11-[amino-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-5-methyl-6H-benzo[c][1]benzazocin-12-amine;ethane;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanal;3-(methylamino)propanal
SMILESCC.CN1Cc2ccccc2/C(N(N)CCOCCOCCOCCOCCOCCN)=C(/N)c2ccccc21.CNCCC=O.COOP(O)(=S)OCCCCCCSC1CC(=O)N(CCC=O)C1=O
InChIInChI=1S/C28H43N5O5.C14H24NO7PS2.C4H9NO.C2H6/c1-32-22-23-6-2-3-7-24(23)28(27(30)25-8-4-5-9-26(25)32)33(31)11-13-35-15-17-37-19-21-38-20-18-36-16-14-34-12-10-29;1-20-22-23(19,24)21-9-4-2-3-5-10-25-12-11-13(17)15(14(12)18)7-6-8-16;1-5-3-2-4-6;1-2/h2-9H,10-22,29-31H2,1H3;8,12H,2-7,9-11H2,1H3,(H,19,24);4-5H,2-3H2,1H3;1-2H3/b28-27-;;;
InChIKeyUKJKSIUCFMEUFF-LQLYOVJDSA-N
XLogP4.27
TPSA262.16 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds35
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.33
LogP ≤ 54.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11Z)-11-[amino-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-5-methyl-6H-benzo[c][1]benzazocin-12-amine;ethane;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanal;3-(methylamino)propanal?
The IUPAC name of (11Z)-11-[amino-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-5-methyl-6H-benzo[c][1]benzazocin-12-amine;ethane;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanal;3-(methylamino)propanal (CID 169146685) is (11Z)-11-[amino-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-5-methyl-6H-benzo[c][1]benzazocin-12-amine;ethane;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanal;3-(methylamino)propanal.
What is the SMILES notation for (11Z)-11-[amino-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-5-methyl-6H-benzo[c][1]benzazocin-12-amine;ethane;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanal;3-(methylamino)propanal?
The canonical SMILES for (11Z)-11-[amino-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-5-methyl-6H-benzo[c][1]benzazocin-12-amine;ethane;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanal;3-(methylamino)propanal is CC.CN1Cc2ccccc2/C(N(N)CCOCCOCCOCCOCCOCCN)=C(/N)c2ccccc21.CNCCC=O.COOP(O)(=S)OCCCCCCSC1CC(=O)N(CCC=O)C1=O.
What is the InChIKey of (11Z)-11-[amino-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-5-methyl-6H-benzo[c][1]benzazocin-12-amine;ethane;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanal;3-(methylamino)propanal?
The InChIKey is UKJKSIUCFMEUFF-LQLYOVJDSA-N. The full InChI is InChI=1S/C28H43N5O5.C14H24NO7PS2.C4H9NO.C2H6/c1-32-22-23-6-2-3-7-24(23)28(27(30)25-8-4-5-9-26(25)32)33(31)11-13-35-15-17-37-19-21-38-20-18-36-16-14-34-12-10-29;1-20-22-23(19,24)21-9-4-2-3-5-10-25-12-11-13(17)15(14(12)18)7-6-8-16;1-5-3-2-4-6;1-2/h2-9H,10-22,29-31H2,1H3;8,12H,2-7,9-11H2,1H3,(H,19,24);4-5H,2-3H2,1H3;1-2H3/b28-27-;;;.
What are the key properties of (11Z)-11-[amino-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-5-methyl-6H-benzo[c][1]benzazocin-12-amine;ethane;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanal;3-(methylamino)propanal?
(11Z)-11-[amino-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-5-methyl-6H-benzo[c][1]benzazocin-12-amine;ethane;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanal;3-(methylamino)propanal has a molecular weight of 1060.33 g/mol, XLogP of 4.27, 35 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-11-[amino-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-5-methyl-6H-benzo[c][1]benzazocin-12-amine;ethane;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanal;3-(methylamino)propanal is sourced from PubChem (CID 169146685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).