25,36-bis[4-(diethylamino)-2-methylanilino]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,30,35,37-decaene-40,41-dione

C58H70N4O7 — CID 134937882

IUPAC25,36-bis[4-(diethylamino)-2-methylanilino]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,30,35,37-decaene-40,41-dione
SMILESCCN(CC)c1ccc(NC2=CC3Cc4cccc5c4OCCOCCOCCOCCOc4c(cccc4CC4=CC(Nc6ccc(N(CC)CC)cc6C)=CC(C5)C4=O)CC(=C2)C3=O)c(C)c1
InChIInChI=1S/C58H70N4O7/c1-7-61(8-2)51-17-19-53(39(5)29-51)59-49-35-45-31-41-13-11-15-43-33-47-37-50(60-54-20-18-52(30-40(54)6)62(9-3)10-4)38-48(56(47)64)34-44-16-12-14-42(32-46(36-49)55(45)63)58(44)69-28-26-67-24-22-65-21-23-66-25-27-68-57(41)43/h11-20,29-30,35-38,45,47,59-60H,7-10,21-28,31-34H2,1-6H3
InChIKeyZSWWJNKQUDBSTG-UHFFFAOYSA-N
MW935.22 g/mol
LogP9.94
Rot. Bonds10

About 25,36-bis[4-(diethylamino)-2-methylanilino]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,30,35,37-decaene-40,41-dione

25,36-bis[4-(diethylamino)-2-methylanilino]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,30,35,37-decaene-40,41-dione (PubChem CID 134937882) has the molecular formula C58H70N4O7 and a molecular weight of 935.22 g/mol. Its IUPAC name is 25,36-bis[4-(diethylamino)-2-methylanilino]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,30,35,37-decaene-40,41-dione.

Molecular Properties

Compound Name25,36-bis[4-(diethylamino)-2-methylanilino]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,30,35,37-decaene-40,41-dione
PubChem CID134937882
Molecular FormulaC58H70N4O7
Molecular Weight935.22 g/mol
Exact Mass934.52
IUPAC Name25,36-bis[4-(diethylamino)-2-methylanilino]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,30,35,37-decaene-40,41-dione
SMILESCCN(CC)c1ccc(NC2=CC3Cc4cccc5c4OCCOCCOCCOCCOc4c(cccc4CC4=CC(Nc6ccc(N(CC)CC)cc6C)=CC(C5)C4=O)CC(=C2)C3=O)c(C)c1
InChIInChI=1S/C58H70N4O7/c1-7-61(8-2)51-17-19-53(39(5)29-51)59-49-35-45-31-41-13-11-15-43-33-47-37-50(60-54-20-18-52(30-40(54)6)62(9-3)10-4)38-48(56(47)64)34-44-16-12-14-42(32-46(36-49)55(45)63)58(44)69-28-26-67-24-22-65-21-23-66-25-27-68-57(41)43/h11-20,29-30,35-38,45,47,59-60H,7-10,21-28,31-34H2,1-6H3
InChIKeyZSWWJNKQUDBSTG-UHFFFAOYSA-N
XLogP9.94
TPSA110.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.22
LogP ≤ 59.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 25,36-bis[4-(diethylamino)-2-methylanilino]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,30,35,37-decaene-40,41-dione with MolForge

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Related Compounds

4-[4-(diethylamino)-2-methylphenyl]imino-2-[(40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaen-9-yl)methyl]cyclohexa-2,5-dien-1-one
CID 10909199
3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1(58),2(55),19,21,23,26,28,30,48(53),49,51,56-dodecaene
CID 2725030
2a,5a,8a,13,16,19,22a,25a,28a,31a,33,34a,36,37a,39,53,56,59,62,65,68,82,85,88-tetracosaoxanonadecacyclo[108.28.1.111,120.121,90.131,100.141,70.151,80.05,138.07,12.020,25.027,32.040,45.047,52.069,74.076,81.089,94.096,101.0109,114.0116,121]tetratetracontahecta-a(1a),1(38a),2,4,7(12),8,9a(10a),10,11a(12a),13a(14a),16a(21a),17a(18a),19a(20a),20(25),21,23,27,29,31,40(45),41,43,47(52),48,50,69,71,73,76,78,80,89(94),90,92,96,98-hexatriacontaene
CID 101223802
N'-[4-(diethylamino)-2-methylphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
CID 108956715
2-[4-(diethylamino)-2-methylanilino]-4-methyl-1H-pyrimidin-6-one
CID 136779231
N-[4-(diethylamino)-2-methylphenyl]-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186285
11,23-bis[[4-(diethylamino)-2-methylphenyl]imino]-26,28-dihydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,12,15,17,19(26),21-decaene-25,27-dione
CID 15265890
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CID 108522130
[2-[4-(diethylamino)-2-methylanilino]-4-pyridinyl]-morpholin-4-ylmethanone
CID 109167377
N-[4-(diethylamino)-2-methylphenyl]cyclohexanecarboxamide
CID 837088
3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-[4-(diethylamino)-2-methylphenyl]propanamide
CID 84567286
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CID 109042618

Frequently Asked Questions

What is the IUPAC name of 25,36-bis[4-(diethylamino)-2-methylanilino]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,30,35,37-decaene-40,41-dione?
The IUPAC name of 25,36-bis[4-(diethylamino)-2-methylanilino]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,30,35,37-decaene-40,41-dione (CID 134937882) is 25,36-bis[4-(diethylamino)-2-methylanilino]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,30,35,37-decaene-40,41-dione.
What is the SMILES notation for 25,36-bis[4-(diethylamino)-2-methylanilino]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,30,35,37-decaene-40,41-dione?
The canonical SMILES for 25,36-bis[4-(diethylamino)-2-methylanilino]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,30,35,37-decaene-40,41-dione is CCN(CC)c1ccc(NC2=CC3Cc4cccc5c4OCCOCCOCCOCCOc4c(cccc4CC4=CC(Nc6ccc(N(CC)CC)cc6C)=CC(C5)C4=O)CC(=C2)C3=O)c(C)c1.
What is the InChIKey of 25,36-bis[4-(diethylamino)-2-methylanilino]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,30,35,37-decaene-40,41-dione?
The InChIKey is ZSWWJNKQUDBSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H70N4O7/c1-7-61(8-2)51-17-19-53(39(5)29-51)59-49-35-45-31-41-13-11-15-43-33-47-37-50(60-54-20-18-52(30-40(54)6)62(9-3)10-4)38-48(56(47)64)34-44-16-12-14-42(32-46(36-49)55(45)63)58(44)69-28-26-67-24-22-65-21-23-66-25-27-68-57(41)43/h11-20,29-30,35-38,45,47,59-60H,7-10,21-28,31-34H2,1-6H3.
What are the key properties of 25,36-bis[4-(diethylamino)-2-methylanilino]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,30,35,37-decaene-40,41-dione?
25,36-bis[4-(diethylamino)-2-methylanilino]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,30,35,37-decaene-40,41-dione has a molecular weight of 935.22 g/mol, XLogP of 9.94, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 25,36-bis[4-(diethylamino)-2-methylanilino]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,30,35,37-decaene-40,41-dione is sourced from PubChem (CID 134937882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).