[1-azanidylidene-3-[3-[bis(8-oxooctyl)amino]propylimino]-3-(hydroxyamino)-1-(methylamino)propan-2-ylidene]niobium;9-methoxyheptadecane;3-methoxyundecane

C53H106N5NbO5- — CID 171538961

IUPAC[1-azanidylidene-3-[3-[bis(8-oxooctyl)amino]propylimino]-3-(hydroxyamino)-1-(methylamino)propan-2-ylidene]niobium;9-methoxyheptadecane;3-methoxyundecane
SMILESCCCCCCCCC(CC)OC.CCCCCCCCC(CCCCCCCC)OC.CNC(=[N-])C(=[Nb])/C(=N/CCCN(CCCCCCCC=O)CCCCCCCC=O)NO
InChIInChI=1S/C23H42N5O3.C18H38O.C12H26O.Nb/c1-25-22(24)21-23(27-31)26-15-14-18-28(16-10-6-2-4-8-12-19-29)17-11-7-3-5-9-13-20-30;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2;1-4-6-7-8-9-10-11-12(5-2)13-3;/h19-20H,2-18H2,1H3,(H3-,24,25,26,27,31);18H,4-17H2,1-3H3;12H,4-11H2,1-3H3;/q-1;;;
InChIKeyDZXSHLBEGUUBSX-UHFFFAOYSA-N
MW986.37 g/mol
LogP13.71
Rot. Bonds46

About [1-azanidylidene-3-[3-[bis(8-oxooctyl)amino]propylimino]-3-(hydroxyamino)-1-(methylamino)propan-2-ylidene]niobium;9-methoxyheptadecane;3-methoxyundecane

[1-azanidylidene-3-[3-[bis(8-oxooctyl)amino]propylimino]-3-(hydroxyamino)-1-(methylamino)propan-2-ylidene]niobium;9-methoxyheptadecane;3-methoxyundecane (PubChem CID 171538961) has the molecular formula C53H106N5NbO5- and a molecular weight of 986.37 g/mol. Its IUPAC name is [1-azanidylidene-3-[3-[bis(8-oxooctyl)amino]propylimino]-3-(hydroxyamino)-1-(methylamino)propan-2-ylidene]niobium;9-methoxyheptadecane;3-methoxyundecane.

Molecular Properties

Compound Name[1-azanidylidene-3-[3-[bis(8-oxooctyl)amino]propylimino]-3-(hydroxyamino)-1-(methylamino)propan-2-ylidene]niobium;9-methoxyheptadecane;3-methoxyundecane
PubChem CID171538961
Molecular FormulaC53H106N5NbO5-
Molecular Weight986.37 g/mol
Exact Mass985.73
IUPAC Name[1-azanidylidene-3-[3-[bis(8-oxooctyl)amino]propylimino]-3-(hydroxyamino)-1-(methylamino)propan-2-ylidene]niobium;9-methoxyheptadecane;3-methoxyundecane
SMILESCCCCCCCCC(CC)OC.CCCCCCCCC(CCCCCCCC)OC.CNC(=[N-])C(=[Nb])/C(=N/CCCN(CCCCCCCC=O)CCCCCCCC=O)NO
InChIInChI=1S/C23H42N5O3.C18H38O.C12H26O.Nb/c1-25-22(24)21-23(27-31)26-15-14-18-28(16-10-6-2-4-8-12-19-29)17-11-7-3-5-9-13-20-30;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2;1-4-6-7-8-9-10-11-12(5-2)13-3;/h19-20H,2-18H2,1H3,(H3-,24,25,26,27,31);18H,4-17H2,1-3H3;12H,4-11H2,1-3H3;/q-1;;;
InChIKeyDZXSHLBEGUUBSX-UHFFFAOYSA-N
XLogP13.71
TPSA134.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds46
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.37
LogP ≤ 513.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

8-[3-aminopropyl(8-oxooctyl)amino]octanal;9-methoxyheptadecane;3-methoxyundecane
CID 156709958
formic acid;8-[2-hydroxyethyl(9-methyltetradecyl)amino]octanal;9-methoxyheptadecane
CID 170754942
decan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane
CID 177063063
2-[3-(dihexadecylamino)propyl]-1-methoxyguanidine;formic acid;nonanal
CID 170756762
9-methoxyheptadecane;3-methoxyundecane;8-[3-[[3-(methylamino)-4-pyridinyl]amino]propyl-(8-oxooctyl)amino]octanal
CID 156710116
9-methoxyheptadecane;undecan-3-yl 8-[3-(ethylaminosulfanyl)propyl-(8-oxooctyl)amino]octanoate
CID 156710094
pentadecan-8-yl 8-[3-[(1-hydrazinyl-2-imino-3-methylpentylidene)amino]propyl-(8-oxooctyl)amino]octanoate
CID 176570990
heptadecan-9-yl 8-[3-[(N-acetyl-N'-methylcarbamimidoyl)amino]propyl-(8-oxooctyl)amino]octanoate;3-methoxyundecane
CID 177193961
5-(didecylamino)pentanal
CID 162037939
N',N'-diethyl-N-[3-methoxy-2-(methoxymethyl)propyl]-N-methylbutane-1,4-diamine;bis(7-methoxytridecane);octanal;bis(octanedial)
CID 171658893
9-methoxyheptadecane;undecan-3-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate
CID 171539023
acetaldehyde;8-[3-hydroxypropyl(octyl)amino]octanal;2-methoxybutane
CID 168924738

Frequently Asked Questions

What is the IUPAC name of [1-azanidylidene-3-[3-[bis(8-oxooctyl)amino]propylimino]-3-(hydroxyamino)-1-(methylamino)propan-2-ylidene]niobium;9-methoxyheptadecane;3-methoxyundecane?
The IUPAC name of [1-azanidylidene-3-[3-[bis(8-oxooctyl)amino]propylimino]-3-(hydroxyamino)-1-(methylamino)propan-2-ylidene]niobium;9-methoxyheptadecane;3-methoxyundecane (CID 171538961) is [1-azanidylidene-3-[3-[bis(8-oxooctyl)amino]propylimino]-3-(hydroxyamino)-1-(methylamino)propan-2-ylidene]niobium;9-methoxyheptadecane;3-methoxyundecane.
What is the SMILES notation for [1-azanidylidene-3-[3-[bis(8-oxooctyl)amino]propylimino]-3-(hydroxyamino)-1-(methylamino)propan-2-ylidene]niobium;9-methoxyheptadecane;3-methoxyundecane?
The canonical SMILES for [1-azanidylidene-3-[3-[bis(8-oxooctyl)amino]propylimino]-3-(hydroxyamino)-1-(methylamino)propan-2-ylidene]niobium;9-methoxyheptadecane;3-methoxyundecane is CCCCCCCCC(CC)OC.CCCCCCCCC(CCCCCCCC)OC.CNC(=[N-])C(=[Nb])/C(=N/CCCN(CCCCCCCC=O)CCCCCCCC=O)NO.
What is the InChIKey of [1-azanidylidene-3-[3-[bis(8-oxooctyl)amino]propylimino]-3-(hydroxyamino)-1-(methylamino)propan-2-ylidene]niobium;9-methoxyheptadecane;3-methoxyundecane?
The InChIKey is DZXSHLBEGUUBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N5O3.C18H38O.C12H26O.Nb/c1-25-22(24)21-23(27-31)26-15-14-18-28(16-10-6-2-4-8-12-19-29)17-11-7-3-5-9-13-20-30;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2;1-4-6-7-8-9-10-11-12(5-2)13-3;/h19-20H,2-18H2,1H3,(H3-,24,25,26,27,31);18H,4-17H2,1-3H3;12H,4-11H2,1-3H3;/q-1;;;.
What are the key properties of [1-azanidylidene-3-[3-[bis(8-oxooctyl)amino]propylimino]-3-(hydroxyamino)-1-(methylamino)propan-2-ylidene]niobium;9-methoxyheptadecane;3-methoxyundecane?
[1-azanidylidene-3-[3-[bis(8-oxooctyl)amino]propylimino]-3-(hydroxyamino)-1-(methylamino)propan-2-ylidene]niobium;9-methoxyheptadecane;3-methoxyundecane has a molecular weight of 986.37 g/mol, XLogP of 13.71, 46 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-azanidylidene-3-[3-[bis(8-oxooctyl)amino]propylimino]-3-(hydroxyamino)-1-(methylamino)propan-2-ylidene]niobium;9-methoxyheptadecane;3-methoxyundecane is sourced from PubChem (CID 171538961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).