1,5-diamino-3-(11-aminoundecyl)pentane-2,4-dione

C16H33N3O2 — CID 175384994

IUPAC1,5-diamino-3-(11-aminoundecyl)pentane-2,4-dione
SMILESNCCCCCCCCCCCC(C(=O)CN)C(=O)CN
InChIInChI=1S/C16H33N3O2/c17-11-9-7-5-3-1-2-4-6-8-10-14(15(20)12-18)16(21)13-19/h14H,1-13,17-19H2
InChIKeyCVKZFSNBKMWSSA-UHFFFAOYSA-N
MW299.46 g/mol
LogP1.52
Rot. Bonds15

About 1,5-diamino-3-(11-aminoundecyl)pentane-2,4-dione

1,5-diamino-3-(11-aminoundecyl)pentane-2,4-dione (PubChem CID 175384994) has the molecular formula C16H33N3O2 and a molecular weight of 299.46 g/mol. Its IUPAC name is 1,5-diamino-3-(11-aminoundecyl)pentane-2,4-dione.

Molecular Properties

Compound Name1,5-diamino-3-(11-aminoundecyl)pentane-2,4-dione
PubChem CID175384994
Molecular FormulaC16H33N3O2
Molecular Weight299.46 g/mol
Exact Mass299.26
IUPAC Name1,5-diamino-3-(11-aminoundecyl)pentane-2,4-dione
SMILESNCCCCCCCCCCCC(C(=O)CN)C(=O)CN
InChIInChI=1S/C16H33N3O2/c17-11-9-7-5-3-1-2-4-6-8-10-14(15(20)12-18)16(21)13-19/h14H,1-13,17-19H2
InChIKeyCVKZFSNBKMWSSA-UHFFFAOYSA-N
XLogP1.52
TPSA112.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(11-aminoundecyl)propanedioic acid
CID 87187189
2-(7-aminoheptyl)propanedioic acid
CID 90276909
3-(10-aminodecyl)pentane-2,4-dione
CID 71337648
(6R,7S)-dodecane-1,6,7,12-tetramine
CID 124604183
octadecane-1,6,7,18-tetramine
CID 56630973
disodium;2-(4-aminobutyl)propanedioate
CID 118386808
9-amino-2-(2-methylprop-2-enoyl)nonanoic acid
CID 118576620
2,13-diaminotridecanoic acid
CID 141414897
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180
(2R)-7-amino-2-hydroxyheptanoic acid
CID 144842569
14-aminotetradecane-1,1-diol
CID 87370531
3,7-diaminoheptanoic acid
CID 4695301

Frequently Asked Questions

What is the IUPAC name of 1,5-diamino-3-(11-aminoundecyl)pentane-2,4-dione?
The IUPAC name of 1,5-diamino-3-(11-aminoundecyl)pentane-2,4-dione (CID 175384994) is 1,5-diamino-3-(11-aminoundecyl)pentane-2,4-dione.
What is the SMILES notation for 1,5-diamino-3-(11-aminoundecyl)pentane-2,4-dione?
The canonical SMILES for 1,5-diamino-3-(11-aminoundecyl)pentane-2,4-dione is NCCCCCCCCCCCC(C(=O)CN)C(=O)CN.
What is the InChIKey of 1,5-diamino-3-(11-aminoundecyl)pentane-2,4-dione?
The InChIKey is CVKZFSNBKMWSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O2/c17-11-9-7-5-3-1-2-4-6-8-10-14(15(20)12-18)16(21)13-19/h14H,1-13,17-19H2.
What are the key properties of 1,5-diamino-3-(11-aminoundecyl)pentane-2,4-dione?
1,5-diamino-3-(11-aminoundecyl)pentane-2,4-dione has a molecular weight of 299.46 g/mol, XLogP of 1.52, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diamino-3-(11-aminoundecyl)pentane-2,4-dione is sourced from PubChem (CID 175384994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).