N,N'-bis(3-aminopropyl)butane-1,4-diamine;2,3,4,5,6,7,8,9-octahydroxynonanoic acid

C19H44N4O10 — CID 82017482

IUPACN,N'-bis(3-aminopropyl)butane-1,4-diamine;2,3,4,5,6,7,8,9-octahydroxynonanoic acid
SMILESNCCCNCCCCNCCCN.O=C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C10H26N4.C9H18O10/c11-5-3-9-13-7-1-2-8-14-10-4-6-12;10-1-2(11)3(12)4(13)5(14)6(15)7(16)8(17)9(18)19/h13-14H,1-12H2;2-8,10-17H,1H2,(H,18,19)
InChIKeyJGLIIDHFEBBGHM-UHFFFAOYSA-N
MW488.58 g/mol
LogP-5.77
Rot. Bonds19

About N,N'-bis(3-aminopropyl)butane-1,4-diamine;2,3,4,5,6,7,8,9-octahydroxynonanoic acid

N,N'-bis(3-aminopropyl)butane-1,4-diamine;2,3,4,5,6,7,8,9-octahydroxynonanoic acid (PubChem CID 82017482) has the molecular formula C19H44N4O10 and a molecular weight of 488.58 g/mol. Its IUPAC name is N,N'-bis(3-aminopropyl)butane-1,4-diamine;2,3,4,5,6,7,8,9-octahydroxynonanoic acid.

Molecular Properties

Compound NameN,N'-bis(3-aminopropyl)butane-1,4-diamine;2,3,4,5,6,7,8,9-octahydroxynonanoic acid
PubChem CID82017482
Molecular FormulaC19H44N4O10
Molecular Weight488.58 g/mol
Exact Mass488.31
IUPAC NameN,N'-bis(3-aminopropyl)butane-1,4-diamine;2,3,4,5,6,7,8,9-octahydroxynonanoic acid
SMILESNCCCNCCCCNCCCN.O=C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C10H26N4.C9H18O10/c11-5-3-9-13-7-1-2-8-14-10-4-6-12;10-1-2(11)3(12)4(13)5(14)6(15)7(16)8(17)9(18)19/h13-14H,1-12H2;2-8,10-17H,1H2,(H,18,19)
InChIKeyJGLIIDHFEBBGHM-UHFFFAOYSA-N
XLogP-5.77
TPSA275.24 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500488.58
LogP ≤ 5-5.77
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3-aminopropyl)butane-1,4-diamine;2,3,4,5,6,7,8,9-octahydroxynonanoic acid?
The IUPAC name of N,N'-bis(3-aminopropyl)butane-1,4-diamine;2,3,4,5,6,7,8,9-octahydroxynonanoic acid (CID 82017482) is N,N'-bis(3-aminopropyl)butane-1,4-diamine;2,3,4,5,6,7,8,9-octahydroxynonanoic acid.
What is the SMILES notation for N,N'-bis(3-aminopropyl)butane-1,4-diamine;2,3,4,5,6,7,8,9-octahydroxynonanoic acid?
The canonical SMILES for N,N'-bis(3-aminopropyl)butane-1,4-diamine;2,3,4,5,6,7,8,9-octahydroxynonanoic acid is NCCCNCCCCNCCCN.O=C(O)C(O)C(O)C(O)C(O)C(O)C(O)C(O)CO.
What is the InChIKey of N,N'-bis(3-aminopropyl)butane-1,4-diamine;2,3,4,5,6,7,8,9-octahydroxynonanoic acid?
The InChIKey is JGLIIDHFEBBGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H26N4.C9H18O10/c11-5-3-9-13-7-1-2-8-14-10-4-6-12;10-1-2(11)3(12)4(13)5(14)6(15)7(16)8(17)9(18)19/h13-14H,1-12H2;2-8,10-17H,1H2,(H,18,19).
What are the key properties of N,N'-bis(3-aminopropyl)butane-1,4-diamine;2,3,4,5,6,7,8,9-octahydroxynonanoic acid?
N,N'-bis(3-aminopropyl)butane-1,4-diamine;2,3,4,5,6,7,8,9-octahydroxynonanoic acid has a molecular weight of 488.58 g/mol, XLogP of -5.77, 19 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3-aminopropyl)butane-1,4-diamine;2,3,4,5,6,7,8,9-octahydroxynonanoic acid is sourced from PubChem (CID 82017482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).