N,N,N',N'-tetrakis-decyl-4-[(iminomethylideneamino)methyl]heptane-1,7-diamine

C49H100N4 — CID 159583515

IUPACN,N,N',N'-tetrakis-decyl-4-[(iminomethylideneamino)methyl]heptane-1,7-diamine
SMILESCCCCCCCCCCN(CCCCCCCCCC)CCCC(CCCN(CCCCCCCCCC)CCCCCCCCCC)CN=C=N
InChIInChI=1S/C49H100N4/c1-5-9-13-17-21-25-29-33-41-52(42-34-30-26-22-18-14-10-6-2)45-37-39-49(47-51-48-50)40-38-46-53(43-35-31-27-23-19-15-11-7-3)44-36-32-28-24-20-16-12-8-4/h49-50H,5-47H2,1-4H3
InChIKeyMJHXQNLGQLRUBV-UHFFFAOYSA-N
MW745.37 g/mol
LogP16.08
Rot. Bonds46

About N,N,N',N'-tetrakis-decyl-4-[(iminomethylideneamino)methyl]heptane-1,7-diamine

N,N,N',N'-tetrakis-decyl-4-[(iminomethylideneamino)methyl]heptane-1,7-diamine (PubChem CID 159583515) has the molecular formula C49H100N4 and a molecular weight of 745.37 g/mol. Its IUPAC name is N,N,N',N'-tetrakis-decyl-4-[(iminomethylideneamino)methyl]heptane-1,7-diamine.

Molecular Properties

Compound NameN,N,N',N'-tetrakis-decyl-4-[(iminomethylideneamino)methyl]heptane-1,7-diamine
PubChem CID159583515
Molecular FormulaC49H100N4
Molecular Weight745.37 g/mol
Exact Mass744.79
IUPAC NameN,N,N',N'-tetrakis-decyl-4-[(iminomethylideneamino)methyl]heptane-1,7-diamine
SMILESCCCCCCCCCCN(CCCCCCCCCC)CCCC(CCCN(CCCCCCCCCC)CCCCCCCCCC)CN=C=N
InChIInChI=1S/C49H100N4/c1-5-9-13-17-21-25-29-33-41-52(42-34-30-26-22-18-14-10-6-2)45-37-39-49(47-51-48-50)40-38-46-53(43-35-31-27-23-19-15-11-7-3)44-36-32-28-24-20-16-12-8-4/h49-50H,5-47H2,1-4H3
InChIKeyMJHXQNLGQLRUBV-UHFFFAOYSA-N
XLogP16.08
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds46
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.37
LogP ≤ 516.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-N,N-dipropyldodecan-1-amine
CID 174349455
4-ethyl-N'-hexyl-N'-methyl-N,N-dipropylheptane-1,7-diamine
CID 135172442
N-dodecyl-N-propylpentadecan-1-amine;tridecane
CID 177194050
N,N-dihexyloctan-1-amine
CID 21418080
N,N-dipentylhexadecan-1-amine
CID 139723811
N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898
N,N-dioctyloctan-1-amine
CID 14227
N-docosyl-N-icosyldocosan-1-amine
CID 23464225
N,N,N',N'-tetra(undecyl)pentane-1,5-diamine
CID 152635971
N-pentadecyl-N-pentylpentadecan-1-amine
CID 139722928
N-heptadecyl-N-heptylheptadecan-1-amine
CID 139722683

Frequently Asked Questions

What is the IUPAC name of N,N,N',N'-tetrakis-decyl-4-[(iminomethylideneamino)methyl]heptane-1,7-diamine?
The IUPAC name of N,N,N',N'-tetrakis-decyl-4-[(iminomethylideneamino)methyl]heptane-1,7-diamine (CID 159583515) is N,N,N',N'-tetrakis-decyl-4-[(iminomethylideneamino)methyl]heptane-1,7-diamine.
What is the SMILES notation for N,N,N',N'-tetrakis-decyl-4-[(iminomethylideneamino)methyl]heptane-1,7-diamine?
The canonical SMILES for N,N,N',N'-tetrakis-decyl-4-[(iminomethylideneamino)methyl]heptane-1,7-diamine is CCCCCCCCCCN(CCCCCCCCCC)CCCC(CCCN(CCCCCCCCCC)CCCCCCCCCC)CN=C=N.
What is the InChIKey of N,N,N',N'-tetrakis-decyl-4-[(iminomethylideneamino)methyl]heptane-1,7-diamine?
The InChIKey is MJHXQNLGQLRUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H100N4/c1-5-9-13-17-21-25-29-33-41-52(42-34-30-26-22-18-14-10-6-2)45-37-39-49(47-51-48-50)40-38-46-53(43-35-31-27-23-19-15-11-7-3)44-36-32-28-24-20-16-12-8-4/h49-50H,5-47H2,1-4H3.
What are the key properties of N,N,N',N'-tetrakis-decyl-4-[(iminomethylideneamino)methyl]heptane-1,7-diamine?
N,N,N',N'-tetrakis-decyl-4-[(iminomethylideneamino)methyl]heptane-1,7-diamine has a molecular weight of 745.37 g/mol, XLogP of 16.08, 46 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N',N'-tetrakis-decyl-4-[(iminomethylideneamino)methyl]heptane-1,7-diamine is sourced from PubChem (CID 159583515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).