2-[3-(dihexadecylamino)propyl]-1-methoxyguanidine;formic acid;nonanal

C47H98N4O4 — CID 170756762

IUPAC2-[3-(dihexadecylamino)propyl]-1-methoxyguanidine;formic acid;nonanal
SMILESCCCCCCCCC=O.CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCC/N=C(\N)NOC.O=CO
InChIInChI=1S/C37H78N4O.C9H18O.CH2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-34-41(36-32-33-39-37(38)40-42-3)35-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-2-3-4-5-6-7-8-9-10;2-1-3/h4-36H2,1-3H3,(H3,38,39,40);9H,2-8H2,1H3;1H,(H,2,3)
InChIKeyLZONGUPQQSRMQU-UHFFFAOYSA-N
MW783.32 g/mol
LogP13.74
Rot. Bonds42

About 2-[3-(dihexadecylamino)propyl]-1-methoxyguanidine;formic acid;nonanal

2-[3-(dihexadecylamino)propyl]-1-methoxyguanidine;formic acid;nonanal (PubChem CID 170756762) has the molecular formula C47H98N4O4 and a molecular weight of 783.32 g/mol. Its IUPAC name is 2-[3-(dihexadecylamino)propyl]-1-methoxyguanidine;formic acid;nonanal.

Molecular Properties

Compound Name2-[3-(dihexadecylamino)propyl]-1-methoxyguanidine;formic acid;nonanal
PubChem CID170756762
Molecular FormulaC47H98N4O4
Molecular Weight783.32 g/mol
Exact Mass782.76
IUPAC Name2-[3-(dihexadecylamino)propyl]-1-methoxyguanidine;formic acid;nonanal
SMILESCCCCCCCCC=O.CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCC/N=C(\N)NOC.O=CO
InChIInChI=1S/C37H78N4O.C9H18O.CH2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-34-41(36-32-33-39-37(38)40-42-3)35-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-2-3-4-5-6-7-8-9-10;2-1-3/h4-36H2,1-3H3,(H3,38,39,40);9H,2-8H2,1H3;1H,(H,2,3)
InChIKeyLZONGUPQQSRMQU-UHFFFAOYSA-N
XLogP13.74
TPSA117.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds42
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.32
LogP ≤ 513.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(didecylamino)pentanal
CID 162037939
acetaldehyde;8-[ethyl(nonyl)amino]octanal;methoxymethane
CID 168924423
9-[heptyl(4-hydroxybutyl)amino]nonanal
CID 170023056
N'-[3-[4-[3-(diaminomethylideneamino)propyl-[(Z)-octadec-9-enyl]amino]butyl-octadec-9-enylamino]propyl]ethanimidamide
CID 58785251
formic acid;8-[2-hydroxyethyl(9-methyltetradecyl)amino]octanal;9-methoxyheptadecane
CID 170754942
N-[C-acetyl-N-[3-[bis(8-oxooctyl)amino]propyl]carbonimidoyl]formamide
CID 176570858
2-(dihexylamino)ethyl 10-[2-nitrosoethyl(10-oxodecyl)amino]decanoate
CID 167224279
9-[8-oxooctyl(propyl)amino]nonyl 2-hexyldecanoate
CID 155719772
[1-azanidylidene-3-[3-[bis(8-oxooctyl)amino]propylimino]-3-(hydroxyamino)-1-(methylamino)propan-2-ylidene]niobium;9-methoxyheptadecane;3-methoxyundecane
CID 171538961
ruthenium;tridecanal
CID 175429355
N,N-dimethylmethanamine;ethane;octanal
CID 154679924
nonyl 5-[3-hydroxypropyl(8-oxooctyl)amino]pentanoate
CID 171813855

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dihexadecylamino)propyl]-1-methoxyguanidine;formic acid;nonanal?
The IUPAC name of 2-[3-(dihexadecylamino)propyl]-1-methoxyguanidine;formic acid;nonanal (CID 170756762) is 2-[3-(dihexadecylamino)propyl]-1-methoxyguanidine;formic acid;nonanal.
What is the SMILES notation for 2-[3-(dihexadecylamino)propyl]-1-methoxyguanidine;formic acid;nonanal?
The canonical SMILES for 2-[3-(dihexadecylamino)propyl]-1-methoxyguanidine;formic acid;nonanal is CCCCCCCCC=O.CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCC/N=C(\N)NOC.O=CO.
What is the InChIKey of 2-[3-(dihexadecylamino)propyl]-1-methoxyguanidine;formic acid;nonanal?
The InChIKey is LZONGUPQQSRMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H78N4O.C9H18O.CH2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-34-41(36-32-33-39-37(38)40-42-3)35-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-2-3-4-5-6-7-8-9-10;2-1-3/h4-36H2,1-3H3,(H3,38,39,40);9H,2-8H2,1H3;1H,(H,2,3).
What are the key properties of 2-[3-(dihexadecylamino)propyl]-1-methoxyguanidine;formic acid;nonanal?
2-[3-(dihexadecylamino)propyl]-1-methoxyguanidine;formic acid;nonanal has a molecular weight of 783.32 g/mol, XLogP of 13.74, 42 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dihexadecylamino)propyl]-1-methoxyguanidine;formic acid;nonanal is sourced from PubChem (CID 170756762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).