4,4-bis(dodecoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine

C37H78N2O2 — CID 87228531

IUPAC4,4-bis(dodecoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine
SMILESCCCCCCCCCCCCOCC(COCCCCCCCCCCCC)(CC(C)N(C)C)C(CC)N(C)C
InChIInChI=1S/C37H78N2O2/c1-9-12-14-16-18-20-22-24-26-28-30-40-33-37(32-35(4)38(5)6,36(11-3)39(7)8)34-41-31-29-27-25-23-21-19-17-15-13-10-2/h35-36H,9-34H2,1-8H3
InChIKeyCIQRZANJJAZBAB-UHFFFAOYSA-N
MW583.04 g/mol
LogP10.53
Rot. Bonds32

About 4,4-bis(dodecoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine

4,4-bis(dodecoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine (PubChem CID 87228531) has the molecular formula C37H78N2O2 and a molecular weight of 583.04 g/mol. Its IUPAC name is 4,4-bis(dodecoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine.

Molecular Properties

Compound Name4,4-bis(dodecoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine
PubChem CID87228531
Molecular FormulaC37H78N2O2
Molecular Weight583.04 g/mol
Exact Mass582.61
IUPAC Name4,4-bis(dodecoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine
SMILESCCCCCCCCCCCCOCC(COCCCCCCCCCCCC)(CC(C)N(C)C)C(CC)N(C)C
InChIInChI=1S/C37H78N2O2/c1-9-12-14-16-18-20-22-24-26-28-30-40-33-37(32-35(4)38(5)6,36(11-3)39(7)8)34-41-31-29-27-25-23-21-19-17-15-13-10-2/h35-36H,9-34H2,1-8H3
InChIKeyCIQRZANJJAZBAB-UHFFFAOYSA-N
XLogP10.53
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.04
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(dodecoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine?
The IUPAC name of 4,4-bis(dodecoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine (CID 87228531) is 4,4-bis(dodecoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine.
What is the SMILES notation for 4,4-bis(dodecoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine?
The canonical SMILES for 4,4-bis(dodecoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine is CCCCCCCCCCCCOCC(COCCCCCCCCCCCC)(CC(C)N(C)C)C(CC)N(C)C.
What is the InChIKey of 4,4-bis(dodecoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine?
The InChIKey is CIQRZANJJAZBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H78N2O2/c1-9-12-14-16-18-20-22-24-26-28-30-40-33-37(32-35(4)38(5)6,36(11-3)39(7)8)34-41-31-29-27-25-23-21-19-17-15-13-10-2/h35-36H,9-34H2,1-8H3.
What are the key properties of 4,4-bis(dodecoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine?
4,4-bis(dodecoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine has a molecular weight of 583.04 g/mol, XLogP of 10.53, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(dodecoxymethyl)-2-N,2-N,5-N,5-N-tetramethylheptane-2,5-diamine is sourced from PubChem (CID 87228531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).