2-[4-[2-azidoethyl(ethyl)amino]phenyl]-4-methylcyclobutene-1,3-diolate;5-(dibutylamino)-2-methylphenol;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone

About 2-[4-[2-azidoethyl(ethyl)amino]phenyl]-4-methylcyclobutene-1,3-diolate;5-(dibutylamino)-2-methylphenol;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone

2-[4-[2-azidoethyl(ethyl)amino]phenyl]-4-methylcyclobutene-1,3-diolate;5-(dibutylamino)-2-methylphenol;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone (PubChem CID 162291019) has the molecular formula C60H75N11O7-2 and a molecular weight of 1062.33 g/mol. Its IUPAC name is 2-[4-[2-azidoethyl(ethyl)amino]phenyl]-4-methylcyclobutene-1,3-diolate;5-(dibutylamino)-2-methylphenol;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone.

Molecular Properties

Compound Name	2-[4-[2-azidoethyl(ethyl)amino]phenyl]-4-methylcyclobutene-1,3-diolate;5-(dibutylamino)-2-methylphenol;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone
PubChem CID	162291019
Molecular Formula	C60H75N11O7-2
Molecular Weight	1062.33 g/mol
Exact Mass	1061.59
IUPAC Name	2-[4-[2-azidoethyl(ethyl)amino]phenyl]-4-methylcyclobutene-1,3-diolate;5-(dibutylamino)-2-methylphenol;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone
SMILES	CCCCN(CCCC)c1ccc(C)c(O)c1.CCN(CCN=[N+]=[N-])c1ccc(C2=C([O-])C(C)C2[O-])cc1.O=C1NCc2ccc(cc2)CNC(=O)c2cccc(n2)C(=O)NCC2CCC(CC2)CNC(=O)c2cccc1n2
InChI	InChI=1S/C30H32N6O4.C15H19N4O2.C15H25NO/c37-27-23-3-1-4-24(35-23)28(38)32-16-20-9-13-22(14-10-20)18-34-30(40)26-6-2-5-25(36-26)29(39)33-17-21-11-7-19(8-12-21)15-31-27;1-3-19(9-8-17-18-16)12-6-4-11(5-7-12)13-14(20)10(2)15(13)21;1-4-6-10-16(11-7-5-2)14-9-8-13(3)15(17)12-14/h1-8,11-12,20,22H,9-10,13-18H2,(H,31,37)(H,32,38)(H,33,39)(H,34,40);4-7,10,14,21H,3,8-9H2,1-2H3;8-9,12,17H,4-7,10-11H2,1-3H3/q;-1;/p-1
InChIKey	XUTULGLEGWOKBN-UHFFFAOYSA-M
XLogP	8.00
TPSA	263.77 Å²
H-Bond Donors	5
H-Bond Acceptors	12
Rotatable Bonds	13
Heavy Atoms	78
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.33
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-azidoethyl(ethyl)amino]phenyl]-4-methylcyclobutene-1,3-diolate;5-(dibutylamino)-2-methylphenol;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone?

The IUPAC name of 2-[4-[2-azidoethyl(ethyl)amino]phenyl]-4-methylcyclobutene-1,3-diolate;5-(dibutylamino)-2-methylphenol;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone (CID 162291019) is 2-[4-[2-azidoethyl(ethyl)amino]phenyl]-4-methylcyclobutene-1,3-diolate;5-(dibutylamino)-2-methylphenol;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone.

What is the SMILES notation for 2-[4-[2-azidoethyl(ethyl)amino]phenyl]-4-methylcyclobutene-1,3-diolate;5-(dibutylamino)-2-methylphenol;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone?

The canonical SMILES for 2-[4-[2-azidoethyl(ethyl)amino]phenyl]-4-methylcyclobutene-1,3-diolate;5-(dibutylamino)-2-methylphenol;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone is CCCCN(CCCC)c1ccc(C)c(O)c1.CCN(CCN=[N+]=[N-])c1ccc(C2=C([O-])C(C)C2[O-])cc1.O=C1NCc2ccc(cc2)CNC(=O)c2cccc(n2)C(=O)NCC2CCC(CC2)CNC(=O)c2cccc1n2.

What is the InChIKey of 2-[4-[2-azidoethyl(ethyl)amino]phenyl]-4-methylcyclobutene-1,3-diolate;5-(dibutylamino)-2-methylphenol;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone?

The InChIKey is XUTULGLEGWOKBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H32N6O4.C15H19N4O2.C15H25NO/c37-27-23-3-1-4-24(35-23)28(38)32-16-20-9-13-22(14-10-20)18-34-30(40)26-6-2-5-25(36-26)29(39)33-17-21-11-7-19(8-12-21)15-31-27;1-3-19(9-8-17-18-16)12-6-4-11(5-7-12)13-14(20)10(2)15(13)21;1-4-6-10-16(11-7-5-2)14-9-8-13(3)15(17)12-14/h1-8,11-12,20,22H,9-10,13-18H2,(H,31,37)(H,32,38)(H,33,39)(H,34,40);4-7,10,14,21H,3,8-9H2,1-2H3;8-9,12,17H,4-7,10-11H2,1-3H3/q;-1;/p-1.

What are the key properties of 2-[4-[2-azidoethyl(ethyl)amino]phenyl]-4-methylcyclobutene-1,3-diolate;5-(dibutylamino)-2-methylphenol;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone?

Where does this data come from?

All data for 2-[4-[2-azidoethyl(ethyl)amino]phenyl]-4-methylcyclobutene-1,3-diolate;5-(dibutylamino)-2-methylphenol;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone is sourced from PubChem (CID 162291019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).