N,N'-bis(3,4,5,6-tetrahydro-2H-azepin-7-yl)dodecane-1,12-diamine

C24H46N4 — CID 24741837

IUPACN,N'-bis(3,4,5,6-tetrahydro-2H-azepin-7-yl)dodecane-1,12-diamine
SMILESC(CCCCCCNC1=NCCCCC1)CCCCCNC1=NCCCCC1
InChIInChI=1S/C24H46N4/c1(3-5-7-13-19-25-23-17-11-9-15-21-27-23)2-4-6-8-14-20-26-24-18-12-10-16-22-28-24/h1-22H2,(H,25,27)(H,26,28)
InChIKeyNVXISFLUQDMQBB-UHFFFAOYSA-N
MW390.66 g/mol
LogP6.01
Rot. Bonds13

About N,N'-bis(3,4,5,6-tetrahydro-2H-azepin-7-yl)dodecane-1,12-diamine

N,N'-bis(3,4,5,6-tetrahydro-2H-azepin-7-yl)dodecane-1,12-diamine (PubChem CID 24741837) has the molecular formula C24H46N4 and a molecular weight of 390.66 g/mol. Its IUPAC name is N,N'-bis(3,4,5,6-tetrahydro-2H-azepin-7-yl)dodecane-1,12-diamine.

Molecular Properties

Compound NameN,N'-bis(3,4,5,6-tetrahydro-2H-azepin-7-yl)dodecane-1,12-diamine
PubChem CID24741837
Molecular FormulaC24H46N4
Molecular Weight390.66 g/mol
Exact Mass390.37
IUPAC NameN,N'-bis(3,4,5,6-tetrahydro-2H-azepin-7-yl)dodecane-1,12-diamine
SMILESC(CCCCCCNC1=NCCCCC1)CCCCCNC1=NCCCCC1
InChIInChI=1S/C24H46N4/c1(3-5-7-13-19-25-23-17-11-9-15-21-27-23)2-4-6-8-14-20-26-24-18-12-10-16-22-28-24/h1-22H2,(H,25,27)(H,26,28)
InChIKeyNVXISFLUQDMQBB-UHFFFAOYSA-N
XLogP6.01
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.66
LogP ≤ 56.01
H-Bond Donors ≤ 52
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 N,N'-bis(3,4,5,6-tetrahydro-2H-azepin-7-yl)dodecane-1,12-diamine?
The IUPAC name of N,N'-bis(3,4,5,6-tetrahydro-2H-azepin-7-yl)dodecane-1,12-diamine (CID 24741837) is N,N'-bis(3,4,5,6-tetrahydro-2H-azepin-7-yl)dodecane-1,12-diamine.
What is the SMILES notation for N,N'-bis(3,4,5,6-tetrahydro-2H-azepin-7-yl)dodecane-1,12-diamine?
The canonical SMILES for N,N'-bis(3,4,5,6-tetrahydro-2H-azepin-7-yl)dodecane-1,12-diamine is C(CCCCCCNC1=NCCCCC1)CCCCCNC1=NCCCCC1.
What is the InChIKey of N,N'-bis(3,4,5,6-tetrahydro-2H-azepin-7-yl)dodecane-1,12-diamine?
The InChIKey is NVXISFLUQDMQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N4/c1(3-5-7-13-19-25-23-17-11-9-15-21-27-23)2-4-6-8-14-20-26-24-18-12-10-16-22-28-24/h1-22H2,(H,25,27)(H,26,28).
What are the key properties of N,N'-bis(3,4,5,6-tetrahydro-2H-azepin-7-yl)dodecane-1,12-diamine?
N,N'-bis(3,4,5,6-tetrahydro-2H-azepin-7-yl)dodecane-1,12-diamine has a molecular weight of 390.66 g/mol, XLogP of 6.01, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3,4,5,6-tetrahydro-2H-azepin-7-yl)dodecane-1,12-diamine is sourced from PubChem (CID 24741837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).