bis(3-aminopropyl)-[3-[3-aminopropyl-[3-(methylamino)propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azaniumyl]propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium

C30H68N8O4+2 — CID 89075859

IUPACbis(3-aminopropyl)-[3-[3-aminopropyl-[3-(methylamino)propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azaniumyl]propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium
SMILESCNCCC[N+](CCCN)(CCC[N+](CCCN)(CCCN)CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C30H66N8O4/c1-29(2,3)41-27(39)35-17-25-37(19-8-13-31,20-9-14-32)23-12-24-38(21-10-15-33,22-11-16-34-7)26-18-36-28(40)42-30(4,5)6/h34H,8-26,31-33H2,1-7H3/p+2
InChIKeyQSYDUTICZBJIEG-UHFFFAOYSA-P
MW604.93 g/mol
LogP1.72
Rot. Bonds23

About bis(3-aminopropyl)-[3-[3-aminopropyl-[3-(methylamino)propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azaniumyl]propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium

bis(3-aminopropyl)-[3-[3-aminopropyl-[3-(methylamino)propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azaniumyl]propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium (PubChem CID 89075859) has the molecular formula C30H68N8O4+2 and a molecular weight of 604.93 g/mol. Its IUPAC name is bis(3-aminopropyl)-[3-[3-aminopropyl-[3-(methylamino)propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azaniumyl]propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium.

Molecular Properties

Compound Namebis(3-aminopropyl)-[3-[3-aminopropyl-[3-(methylamino)propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azaniumyl]propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium
PubChem CID89075859
Molecular FormulaC30H68N8O4+2
Molecular Weight604.93 g/mol
Exact Mass604.54
IUPAC Namebis(3-aminopropyl)-[3-[3-aminopropyl-[3-(methylamino)propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azaniumyl]propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium
SMILESCNCCC[N+](CCCN)(CCC[N+](CCCN)(CCCN)CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C30H66N8O4/c1-29(2,3)41-27(39)35-17-25-37(19-8-13-31,20-9-14-32)23-12-24-38(21-10-15-33,22-11-16-34-7)26-18-36-28(40)42-30(4,5)6/h34H,8-26,31-33H2,1-7H3/p+2
InChIKeyQSYDUTICZBJIEG-UHFFFAOYSA-P
XLogP1.72
TPSA166.75 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.93
LogP ≤ 51.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3-aminopropyl)-[3-[3-aminopropyl-[3-(methylamino)propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azaniumyl]propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium?
The IUPAC name of bis(3-aminopropyl)-[3-[3-aminopropyl-[3-(methylamino)propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azaniumyl]propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium (CID 89075859) is bis(3-aminopropyl)-[3-[3-aminopropyl-[3-(methylamino)propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azaniumyl]propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium.
What is the SMILES notation for bis(3-aminopropyl)-[3-[3-aminopropyl-[3-(methylamino)propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azaniumyl]propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium?
The canonical SMILES for bis(3-aminopropyl)-[3-[3-aminopropyl-[3-(methylamino)propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azaniumyl]propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium is CNCCC[N+](CCCN)(CCC[N+](CCCN)(CCCN)CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C.
What is the InChIKey of bis(3-aminopropyl)-[3-[3-aminopropyl-[3-(methylamino)propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azaniumyl]propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium?
The InChIKey is QSYDUTICZBJIEG-UHFFFAOYSA-P. The full InChI is InChI=1S/C30H66N8O4/c1-29(2,3)41-27(39)35-17-25-37(19-8-13-31,20-9-14-32)23-12-24-38(21-10-15-33,22-11-16-34-7)26-18-36-28(40)42-30(4,5)6/h34H,8-26,31-33H2,1-7H3/p+2.
What are the key properties of bis(3-aminopropyl)-[3-[3-aminopropyl-[3-(methylamino)propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azaniumyl]propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium?
bis(3-aminopropyl)-[3-[3-aminopropyl-[3-(methylamino)propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azaniumyl]propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium has a molecular weight of 604.93 g/mol, XLogP of 1.72, 23 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-aminopropyl)-[3-[3-aminopropyl-[3-(methylamino)propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azaniumyl]propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium is sourced from PubChem (CID 89075859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).