[[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]amino] 9-(diaminomethylideneamino)nonanoate

C25H52N10O3 — CID 10075974

IUPAC[[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]amino] 9-(diaminomethylideneamino)nonanoate
SMILESNC(N)=NCCCCCCCCC(=O)ONC(CCCN=C(N)N)C(=O)CCCCCCCCN=C(N)N
InChIInChI=1S/C25H52N10O3/c26-23(27)32-17-11-7-3-1-5-9-15-21(36)20(14-13-19-34-25(30)31)35-38-22(37)16-10-6-2-4-8-12-18-33-24(28)29/h20,35H,1-19H2,(H4,26,27,32)(H4,28,29,33)(H4,30,31,34)
InChIKeyAGKPXQRIQAXREL-UHFFFAOYSA-N
MW540.76 g/mol
LogP1.03
Rot. Bonds25

About [[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]amino] 9-(diaminomethylideneamino)nonanoate

[[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]amino] 9-(diaminomethylideneamino)nonanoate (PubChem CID 10075974) has the molecular formula C25H52N10O3 and a molecular weight of 540.76 g/mol. Its IUPAC name is [[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]amino] 9-(diaminomethylideneamino)nonanoate.

Molecular Properties

Compound Name[[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]amino] 9-(diaminomethylideneamino)nonanoate
PubChem CID10075974
Molecular FormulaC25H52N10O3
Molecular Weight540.76 g/mol
Exact Mass540.42
IUPAC Name[[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]amino] 9-(diaminomethylideneamino)nonanoate
SMILESNC(N)=NCCCCCCCCC(=O)ONC(CCCN=C(N)N)C(=O)CCCCCCCCN=C(N)N
InChIInChI=1S/C25H52N10O3/c26-23(27)32-17-11-7-3-1-5-9-15-21(36)20(14-13-19-34-25(30)31)35-38-22(37)16-10-6-2-4-8-12-18-33-24(28)29/h20,35H,1-19H2,(H4,26,27,32)(H4,28,29,33)(H4,30,31,34)
InChIKeyAGKPXQRIQAXREL-UHFFFAOYSA-N
XLogP1.03
TPSA248.60 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.76
LogP ≤ 51.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-(diaminomethylideneamino)-2-[5-(diaminomethylideneamino)pentanoylamino]pentanamide
CID 58616882
N-[1-(diaminomethylideneamino)-6-oxononan-5-yl]dodecanamide
CID 147790356
ethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide
CID 110930117
(2S)-2-[2-[amino(azanyl)methylidene]hydrazinyl]-5-(diaminomethylideneamino)pentanoic acid
CID 54407523
N-(1-amino-5-oxoheptadecan-4-yl)octanamide;N-(1-amino-5-oxotetradecan-4-yl)octanamide;N-[1-(diaminomethylideneamino)-5-oxohexadecan-4-yl]dodecanamide;N-[1-(diaminomethylideneamino)-5-oxooctan-4-yl]decanamide;N-[1-(diaminomethylideneamino)-5-oxooctan-4-yl]tetradecanamide;N-[1-(diaminomethylideneamino)-5-oxotetradecan-4-yl]dodecanamide;N-[1-(diaminomethylideneamino)-5-oxotetradecan-4-yl]octanamide
CID 159464538
[3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 90850101
5-(diaminomethylideneamino)-2-(methylamino)pentanamide
CID 58899050
2-[16-(methylamino)-17-oxooctadecyl]guanidine
CID 149014155
methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate
CID 101199795
2-[(5-aminooxy-5-oxopentanoyl)oxyamino]tetradecanedioic acid
CID 174980846
16-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]hexadecanoic acid
CID 91121577
8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid
CID 118550139

Frequently Asked Questions

What is the IUPAC name of [[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]amino] 9-(diaminomethylideneamino)nonanoate?
The IUPAC name of [[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]amino] 9-(diaminomethylideneamino)nonanoate (CID 10075974) is [[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]amino] 9-(diaminomethylideneamino)nonanoate.
What is the SMILES notation for [[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]amino] 9-(diaminomethylideneamino)nonanoate?
The canonical SMILES for [[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]amino] 9-(diaminomethylideneamino)nonanoate is NC(N)=NCCCCCCCCC(=O)ONC(CCCN=C(N)N)C(=O)CCCCCCCCN=C(N)N.
What is the InChIKey of [[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]amino] 9-(diaminomethylideneamino)nonanoate?
The InChIKey is AGKPXQRIQAXREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52N10O3/c26-23(27)32-17-11-7-3-1-5-9-15-21(36)20(14-13-19-34-25(30)31)35-38-22(37)16-10-6-2-4-8-12-18-33-24(28)29/h20,35H,1-19H2,(H4,26,27,32)(H4,28,29,33)(H4,30,31,34).
What are the key properties of [[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]amino] 9-(diaminomethylideneamino)nonanoate?
[[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]amino] 9-(diaminomethylideneamino)nonanoate has a molecular weight of 540.76 g/mol, XLogP of 1.03, 25 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]amino] 9-(diaminomethylideneamino)nonanoate is sourced from PubChem (CID 10075974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).