2-[2-azaniumylethyl-[2-[18-[2-[bis(2-aminoethyl)amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]amino]ethylazanium

C36H42N8O4+2 — CID 122228087

IUPAC2-[2-azaniumylethyl-[2-[18-[2-[bis(2-aminoethyl)amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]amino]ethylazanium
SMILESNCCN(CCN)CCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCN(CC[NH3+])CC[NH3+])C5=O
InChIInChI=1S/C36H40N8O4/c37-9-13-41(14-10-38)17-19-43-33(45)25-5-1-21-22-2-6-27-32-28(36(48)44(35(27)47)20-18-42(15-11-39)16-12-40)8-4-24(30(22)32)23-3-7-26(34(43)46)31(25)29(21)23/h1-8H,9-20,37-40H2/p+2
InChIKeyGZKCPJUWGLODQP-UHFFFAOYSA-P
MW650.78 g/mol
LogP-0.07
Rot. Bonds14

About 2-[2-azaniumylethyl-[2-[18-[2-[bis(2-aminoethyl)amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]amino]ethylazanium

2-[2-azaniumylethyl-[2-[18-[2-[bis(2-aminoethyl)amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]amino]ethylazanium (PubChem CID 122228087) has the molecular formula C36H42N8O4+2 and a molecular weight of 650.78 g/mol. Its IUPAC name is 2-[2-azaniumylethyl-[2-[18-[2-[bis(2-aminoethyl)amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]amino]ethylazanium.

Molecular Properties

Compound Name2-[2-azaniumylethyl-[2-[18-[2-[bis(2-aminoethyl)amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]amino]ethylazanium
PubChem CID122228087
Molecular FormulaC36H42N8O4+2
Molecular Weight650.78 g/mol
Exact Mass650.33
IUPAC Name2-[2-azaniumylethyl-[2-[18-[2-[bis(2-aminoethyl)amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]amino]ethylazanium
SMILESNCCN(CCN)CCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCN(CC[NH3+])CC[NH3+])C5=O
InChIInChI=1S/C36H40N8O4/c37-9-13-41(14-10-38)17-19-43-33(45)25-5-1-21-22-2-6-27-32-28(36(48)44(35(27)47)20-18-42(15-11-39)16-12-40)8-4-24(30(22)32)23-3-7-26(34(43)46)31(25)29(21)23/h1-8H,9-20,37-40H2/p+2
InChIKeyGZKCPJUWGLODQP-UHFFFAOYSA-P
XLogP-0.07
TPSA188.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.78
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-azaniumylethyl-[2-[18-[2-[bis(2-aminoethyl)amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]amino]ethylazanium?
The IUPAC name of 2-[2-azaniumylethyl-[2-[18-[2-[bis(2-aminoethyl)amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]amino]ethylazanium (CID 122228087) is 2-[2-azaniumylethyl-[2-[18-[2-[bis(2-aminoethyl)amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]amino]ethylazanium.
What is the SMILES notation for 2-[2-azaniumylethyl-[2-[18-[2-[bis(2-aminoethyl)amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]amino]ethylazanium?
The canonical SMILES for 2-[2-azaniumylethyl-[2-[18-[2-[bis(2-aminoethyl)amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]amino]ethylazanium is NCCN(CCN)CCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCN(CC[NH3+])CC[NH3+])C5=O.
What is the InChIKey of 2-[2-azaniumylethyl-[2-[18-[2-[bis(2-aminoethyl)amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]amino]ethylazanium?
The InChIKey is GZKCPJUWGLODQP-UHFFFAOYSA-P. The full InChI is InChI=1S/C36H40N8O4/c37-9-13-41(14-10-38)17-19-43-33(45)25-5-1-21-22-2-6-27-32-28(36(48)44(35(27)47)20-18-42(15-11-39)16-12-40)8-4-24(30(22)32)23-3-7-26(34(43)46)31(25)29(21)23/h1-8H,9-20,37-40H2/p+2.
What are the key properties of 2-[2-azaniumylethyl-[2-[18-[2-[bis(2-aminoethyl)amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]amino]ethylazanium?
2-[2-azaniumylethyl-[2-[18-[2-[bis(2-aminoethyl)amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]amino]ethylazanium has a molecular weight of 650.78 g/mol, XLogP of -0.07, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-azaniumylethyl-[2-[18-[2-[bis(2-aminoethyl)amino]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]amino]ethylazanium is sourced from PubChem (CID 122228087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).