[13-[(11Z)-12-amino-11-[amino-[2-[2-[2-[2-[2-[2-[[4-(7,8-dihydroxy-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-8-methyl-10,13-dioxotridecoxy]-(2-hydroxyethoxy)-oxophosphanium

C59H77N5O16P+ — CID 176713440

IUPAC[13-[(11Z)-12-amino-11-[amino-[2-[2-[2-[2-[2-[2-[[4-(7,8-dihydroxy-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-8-methyl-10,13-dioxotridecoxy]-(2-hydroxyethoxy)-oxophosphanium
SMILESCC(CCCCCCCO[P+](=O)OCCO)CC(=O)CCC(=O)N1Cc2ccccc2/C(N(N)CCOCCOCCOCCOCCOCCNC(=O)c2ccc(-c3cc(=O)c4ccc(O)c(O)c4o3)cc2)=C(/N)c2ccccc21
InChIInChI=1S/C59H76N5O16P/c1-42(11-5-3-2-4-10-27-78-81(72)79-30-26-65)39-46(66)20-23-54(69)63-41-45-12-6-7-13-47(45)56(55(60)48-14-8-9-15-50(48)63)64(61)25-29-74-32-34-76-36-38-77-37-35-75-33-31-73-28-24-62-59(71)44-18-16-43(17-19-44)53-40-52(68)49-21-22-51(67)57(70)58(49)80-53/h6-9,12-19,21-22,40,42,65H,2-5,10-11,20,23-39,41,60-61H2,1H3,(H2-,62,67,68,70,71)/p+1/b56-55-
InChIKeyULEDCHDQEFGONL-JZMRLUECSA-O
MW1143.26 g/mol
LogP7.59
Rot. Bonds38

About [13-[(11Z)-12-amino-11-[amino-[2-[2-[2-[2-[2-[2-[[4-(7,8-dihydroxy-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-8-methyl-10,13-dioxotridecoxy]-(2-hydroxyethoxy)-oxophosphanium

[13-[(11Z)-12-amino-11-[amino-[2-[2-[2-[2-[2-[2-[[4-(7,8-dihydroxy-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-8-methyl-10,13-dioxotridecoxy]-(2-hydroxyethoxy)-oxophosphanium (PubChem CID 176713440) has the molecular formula C59H77N5O16P+ and a molecular weight of 1143.26 g/mol. Its IUPAC name is [13-[(11Z)-12-amino-11-[amino-[2-[2-[2-[2-[2-[2-[[4-(7,8-dihydroxy-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-8-methyl-10,13-dioxotridecoxy]-(2-hydroxyethoxy)-oxophosphanium.

Molecular Properties

Compound Name[13-[(11Z)-12-amino-11-[amino-[2-[2-[2-[2-[2-[2-[[4-(7,8-dihydroxy-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-8-methyl-10,13-dioxotridecoxy]-(2-hydroxyethoxy)-oxophosphanium
PubChem CID176713440
Molecular FormulaC59H77N5O16P+
Molecular Weight1143.26 g/mol
Exact Mass1142.51
IUPAC Name[13-[(11Z)-12-amino-11-[amino-[2-[2-[2-[2-[2-[2-[[4-(7,8-dihydroxy-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-8-methyl-10,13-dioxotridecoxy]-(2-hydroxyethoxy)-oxophosphanium
SMILESCC(CCCCCCCO[P+](=O)OCCO)CC(=O)CCC(=O)N1Cc2ccccc2/C(N(N)CCOCCOCCOCCOCCOCCNC(=O)c2ccc(-c3cc(=O)c4ccc(O)c(O)c4o3)cc2)=C(/N)c2ccccc21
InChIInChI=1S/C59H76N5O16P/c1-42(11-5-3-2-4-10-27-78-81(72)79-30-26-65)39-46(66)20-23-54(69)63-41-45-12-6-7-13-47(45)56(55(60)48-14-8-9-15-50(48)63)64(61)25-29-74-32-34-76-36-38-77-37-35-75-33-31-73-28-24-62-59(71)44-18-16-43(17-19-44)53-40-52(68)49-21-22-51(67)57(70)58(49)80-53/h6-9,12-19,21-22,40,42,65H,2-5,10-11,20,23-39,41,60-61H2,1H3,(H2-,62,67,68,70,71)/p+1/b56-55-
InChIKeyULEDCHDQEFGONL-JZMRLUECSA-O
XLogP7.59
TPSA294.34 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds38
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001143.26
LogP ≤ 57.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol
CID 169146826
N-[2-[2-[2-[2-[2-[2-[amino-[(3Z,5Z)-5-amino-4-ethenyl-2-propanoyl-3-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;ethane
CID 169146822
N-[10-[amino-[(11Z)-12-amino-5-[4-(6-dihydroxyphosphinothioyloxyhexylamino)-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]decyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)-N-methylbenzamide
CID 169146898
N-[2-[2-[2-[2-[2-[2-[13-(4-amino-4-oxobutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide
CID 169146919
N-[2-[2-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-(3-oxopropyl)propanamide;propane
CID 169146695
4-[(11Z)-12-amino-11-[amino-[2-[2-[2-[2-[2-[2-(2-methylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxo-N-propan-2-ylbutanamide
CID 177341841
3-N-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-[4-[6-[hydroxy(methoxy)phosphinothioyl]oxyhexylamino]-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1-N,5-N-bis(2-hydroxyethyl)benzene-1,3,5-tricarboxamide
CID 176755042
4-(7,8-dihydroxy-4-oxochromen-2-yl)-N-[2-[2-[2-[2-[13-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-3-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide
CID 169146881
N-[2-[2-[2-[2-[2-[2-[[(3Z,5Z)-5-amino-3,4-bis(ethenyl)-2-methyl-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanedial;ethane
CID 172620743
N-[2-[2-[2-[2-[2-[2-[13-[4-[6-[hydroxy(oxido)phosphinothioyl]oxyhexylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(8-hydroxy-4-oxo-7-prop-2-enoxychromen-2-yl)benzamide
CID 176755127
2-[amino-[(11Z)-12-amino-5-(4-nitroso-4-oxobutanoyl)-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl 2-methylpropanoate
CID 175630088
N-[3-[(11Z)-12-amino-11-[amino(2-methoxyethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-4-methoxy-4-methylpentanamide
CID 175626188

Frequently Asked Questions

What is the IUPAC name of [13-[(11Z)-12-amino-11-[amino-[2-[2-[2-[2-[2-[2-[[4-(7,8-dihydroxy-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-8-methyl-10,13-dioxotridecoxy]-(2-hydroxyethoxy)-oxophosphanium?
The IUPAC name of [13-[(11Z)-12-amino-11-[amino-[2-[2-[2-[2-[2-[2-[[4-(7,8-dihydroxy-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-8-methyl-10,13-dioxotridecoxy]-(2-hydroxyethoxy)-oxophosphanium (CID 176713440) is [13-[(11Z)-12-amino-11-[amino-[2-[2-[2-[2-[2-[2-[[4-(7,8-dihydroxy-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-8-methyl-10,13-dioxotridecoxy]-(2-hydroxyethoxy)-oxophosphanium.
What is the SMILES notation for [13-[(11Z)-12-amino-11-[amino-[2-[2-[2-[2-[2-[2-[[4-(7,8-dihydroxy-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-8-methyl-10,13-dioxotridecoxy]-(2-hydroxyethoxy)-oxophosphanium?
The canonical SMILES for [13-[(11Z)-12-amino-11-[amino-[2-[2-[2-[2-[2-[2-[[4-(7,8-dihydroxy-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-8-methyl-10,13-dioxotridecoxy]-(2-hydroxyethoxy)-oxophosphanium is CC(CCCCCCCO[P+](=O)OCCO)CC(=O)CCC(=O)N1Cc2ccccc2/C(N(N)CCOCCOCCOCCOCCOCCNC(=O)c2ccc(-c3cc(=O)c4ccc(O)c(O)c4o3)cc2)=C(/N)c2ccccc21.
What is the InChIKey of [13-[(11Z)-12-amino-11-[amino-[2-[2-[2-[2-[2-[2-[[4-(7,8-dihydroxy-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-8-methyl-10,13-dioxotridecoxy]-(2-hydroxyethoxy)-oxophosphanium?
The InChIKey is ULEDCHDQEFGONL-JZMRLUECSA-O. The full InChI is InChI=1S/C59H76N5O16P/c1-42(11-5-3-2-4-10-27-78-81(72)79-30-26-65)39-46(66)20-23-54(69)63-41-45-12-6-7-13-47(45)56(55(60)48-14-8-9-15-50(48)63)64(61)25-29-74-32-34-76-36-38-77-37-35-75-33-31-73-28-24-62-59(71)44-18-16-43(17-19-44)53-40-52(68)49-21-22-51(67)57(70)58(49)80-53/h6-9,12-19,21-22,40,42,65H,2-5,10-11,20,23-39,41,60-61H2,1H3,(H2-,62,67,68,70,71)/p+1/b56-55-.
What are the key properties of [13-[(11Z)-12-amino-11-[amino-[2-[2-[2-[2-[2-[2-[[4-(7,8-dihydroxy-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-8-methyl-10,13-dioxotridecoxy]-(2-hydroxyethoxy)-oxophosphanium?
[13-[(11Z)-12-amino-11-[amino-[2-[2-[2-[2-[2-[2-[[4-(7,8-dihydroxy-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-8-methyl-10,13-dioxotridecoxy]-(2-hydroxyethoxy)-oxophosphanium has a molecular weight of 1143.26 g/mol, XLogP of 7.59, 38 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [13-[(11Z)-12-amino-11-[amino-[2-[2-[2-[2-[2-[2-[[4-(7,8-dihydroxy-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-8-methyl-10,13-dioxotridecoxy]-(2-hydroxyethoxy)-oxophosphanium is sourced from PubChem (CID 176713440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).