ethane;3,3,5,6,8,8-hexamethyl-azanidacyclononane;neodymium

C18H40NNd- — CID 168986954

IUPACethane;3,3,5,6,8,8-hexamethyl-azanidacyclononane;neodymium
SMILESCC.CC.CC1CC(C)(C)C[N-]CC(C)(C)CC1C.[Nd]
InChIInChI=1S/C14H28N.2C2H6.Nd/c1-11-7-13(3,4)9-15-10-14(5,6)8-12(11)2;2*1-2;/h11-12H,7-10H2,1-6H3;2*1-2H3;/q-1;;;
InChIKeyCSYMMEMHLWTTBQ-UHFFFAOYSA-N
MW414.77 g/mol
LogP6.53
Rot. Bonds

About ethane;3,3,5,6,8,8-hexamethyl-azanidacyclononane;neodymium

ethane;3,3,5,6,8,8-hexamethyl-azanidacyclononane;neodymium (PubChem CID 168986954) has the molecular formula C18H40NNd- and a molecular weight of 414.77 g/mol. Its IUPAC name is ethane;3,3,5,6,8,8-hexamethyl-azanidacyclononane;neodymium.

Molecular Properties

Compound Nameethane;3,3,5,6,8,8-hexamethyl-azanidacyclononane;neodymium
PubChem CID168986954
Molecular FormulaC18H40NNd-
Molecular Weight414.77 g/mol
Exact Mass412.22
IUPAC Nameethane;3,3,5,6,8,8-hexamethyl-azanidacyclononane;neodymium
SMILESCC.CC.CC1CC(C)(C)C[N-]CC(C)(C)CC1C.[Nd]
InChIInChI=1S/C14H28N.2C2H6.Nd/c1-11-7-13(3,4)9-15-10-14(5,6)8-12(11)2;2*1-2;/h11-12H,7-10H2,1-6H3;2*1-2H3;/q-1;;;
InChIKeyCSYMMEMHLWTTBQ-UHFFFAOYSA-N
XLogP6.53
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.77
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of ethane;3,3,5,6,8,8-hexamethyl-azanidacyclononane;neodymium?
The IUPAC name of ethane;3,3,5,6,8,8-hexamethyl-azanidacyclononane;neodymium (CID 168986954) is ethane;3,3,5,6,8,8-hexamethyl-azanidacyclononane;neodymium.
What is the SMILES notation for ethane;3,3,5,6,8,8-hexamethyl-azanidacyclononane;neodymium?
The canonical SMILES for ethane;3,3,5,6,8,8-hexamethyl-azanidacyclononane;neodymium is CC.CC.CC1CC(C)(C)C[N-]CC(C)(C)CC1C.[Nd].
What is the InChIKey of ethane;3,3,5,6,8,8-hexamethyl-azanidacyclononane;neodymium?
The InChIKey is CSYMMEMHLWTTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N.2C2H6.Nd/c1-11-7-13(3,4)9-15-10-14(5,6)8-12(11)2;2*1-2;/h11-12H,7-10H2,1-6H3;2*1-2H3;/q-1;;;.
What are the key properties of ethane;3,3,5,6,8,8-hexamethyl-azanidacyclononane;neodymium?
ethane;3,3,5,6,8,8-hexamethyl-azanidacyclononane;neodymium has a molecular weight of 414.77 g/mol, XLogP of 6.53, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3,3,5,6,8,8-hexamethyl-azanidacyclononane;neodymium is sourced from PubChem (CID 168986954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).