3-(3-aminopropoxy)propan-1-amine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

C18H29N5O3 — CID 88810177

IUPAC3-(3-aminopropoxy)propan-1-amine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESNCCCOCCCN.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C6H16N2O/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;7-3-1-5-9-6-2-4-8/h7H,1-6H2;1-8H2
InChIKeyMPZRNEWDARPWLZ-UHFFFAOYSA-N
MW363.46 g/mol
LogP-1.12
Rot. Bonds9

About 3-(3-aminopropoxy)propan-1-amine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

3-(3-aminopropoxy)propan-1-amine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 88810177) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-(3-aminopropoxy)propan-1-amine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-(3-aminopropoxy)propan-1-amine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID88810177
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Name3-(3-aminopropoxy)propan-1-amine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESNCCCOCCCN.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C6H16N2O/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;7-3-1-5-9-6-2-4-8/h7H,1-6H2;1-8H2
InChIKeyMPZRNEWDARPWLZ-UHFFFAOYSA-N
XLogP-1.12
TPSA104.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropoxy)propan-1-amine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-(3-aminopropoxy)propan-1-amine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 88810177) is 3-(3-aminopropoxy)propan-1-amine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-(3-aminopropoxy)propan-1-amine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-(3-aminopropoxy)propan-1-amine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is NCCCOCCCN.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of 3-(3-aminopropoxy)propan-1-amine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is MPZRNEWDARPWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C6H16N2O/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;7-3-1-5-9-6-2-4-8/h7H,1-6H2;1-8H2.
What are the key properties of 3-(3-aminopropoxy)propan-1-amine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
3-(3-aminopropoxy)propan-1-amine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 363.46 g/mol, XLogP of -1.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropoxy)propan-1-amine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 88810177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).