sodium;2-(diaminomethylideneamino)acetic acid;hydride;16-methylheptadecanal

C21H44N3NaO3 — CID 174828578

IUPACsodium;2-(diaminomethylideneamino)acetic acid;hydride;16-methylheptadecanal
SMILESCC(C)CCCCCCCCCCCCCCC=O.NC(N)=NCC(=O)O.[H-].[Na+]
InChIInChI=1S/C18H36O.C3H7N3O2.Na.H/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19;4-3(5)6-1-2(7)8;;/h17-18H,3-16H2,1-2H3;1H2,(H,7,8)(H4,4,5,6);;/q;;+1;-1
InChIKeyBSAMKOZFDOGAPP-UHFFFAOYSA-N
MW409.59 g/mol
LogP1.76
Rot. Bonds17

About sodium;2-(diaminomethylideneamino)acetic acid;hydride;16-methylheptadecanal

sodium;2-(diaminomethylideneamino)acetic acid;hydride;16-methylheptadecanal (PubChem CID 174828578) has the molecular formula C21H44N3NaO3 and a molecular weight of 409.59 g/mol. Its IUPAC name is sodium;2-(diaminomethylideneamino)acetic acid;hydride;16-methylheptadecanal.

Molecular Properties

Compound Namesodium;2-(diaminomethylideneamino)acetic acid;hydride;16-methylheptadecanal
PubChem CID174828578
Molecular FormulaC21H44N3NaO3
Molecular Weight409.59 g/mol
Exact Mass409.33
IUPAC Namesodium;2-(diaminomethylideneamino)acetic acid;hydride;16-methylheptadecanal
SMILESCC(C)CCCCCCCCCCCCCCC=O.NC(N)=NCC(=O)O.[H-].[Na+]
InChIInChI=1S/C18H36O.C3H7N3O2.Na.H/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19;4-3(5)6-1-2(7)8;;/h17-18H,3-16H2,1-2H3;1H2,(H,7,8)(H4,4,5,6);;/q;;+1;-1
InChIKeyBSAMKOZFDOGAPP-UHFFFAOYSA-N
XLogP1.76
TPSA118.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.59
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

disodium;hydride;16-methylheptadecanal;propanoic acid
CID 174913733
12-methyltridecanal
CID 146297718
22-methyltricosanal
CID 86049143
18-methylnonadecanal
CID 22123977
methane;12-methyltridecanal
CID 175307429
alumane;6-methylheptanal
CID 174999973
N,5-dimethylhexan-1-amine;18-oxooctadecanoic acid
CID 177324861
azane;2-(diaminomethylideneamino)acetic acid
CID 174297206
2-(diaminomethylideneamino)acetic acid;hydrate
CID 141191811
ethane;methanamine;(2S)-2-(methylamino)pentanamide;octanal
CID 145435424
(2S)-5-(diaminomethylideneamino)-2-(ethylamino)pentanoic acid;tetradecanal
CID 175413183
24-methylpentacos-9-enoic acid
CID 57190789

Frequently Asked Questions

What is the IUPAC name of sodium;2-(diaminomethylideneamino)acetic acid;hydride;16-methylheptadecanal?
The IUPAC name of sodium;2-(diaminomethylideneamino)acetic acid;hydride;16-methylheptadecanal (CID 174828578) is sodium;2-(diaminomethylideneamino)acetic acid;hydride;16-methylheptadecanal.
What is the SMILES notation for sodium;2-(diaminomethylideneamino)acetic acid;hydride;16-methylheptadecanal?
The canonical SMILES for sodium;2-(diaminomethylideneamino)acetic acid;hydride;16-methylheptadecanal is CC(C)CCCCCCCCCCCCCCC=O.NC(N)=NCC(=O)O.[H-].[Na+].
What is the InChIKey of sodium;2-(diaminomethylideneamino)acetic acid;hydride;16-methylheptadecanal?
The InChIKey is BSAMKOZFDOGAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O.C3H7N3O2.Na.H/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19;4-3(5)6-1-2(7)8;;/h17-18H,3-16H2,1-2H3;1H2,(H,7,8)(H4,4,5,6);;/q;;+1;-1.
What are the key properties of sodium;2-(diaminomethylideneamino)acetic acid;hydride;16-methylheptadecanal?
sodium;2-(diaminomethylideneamino)acetic acid;hydride;16-methylheptadecanal has a molecular weight of 409.59 g/mol, XLogP of 1.76, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(diaminomethylideneamino)acetic acid;hydride;16-methylheptadecanal is sourced from PubChem (CID 174828578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).