N,N'-bis(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)hexane-1,6-diamine

C16H32N6 — CID 3068113

IUPACN,N'-bis(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)hexane-1,6-diamine
SMILESC(CCCNC1=NCCCCN1)CCNC1=NCCCCN1
InChIInChI=1S/C16H32N6/c1(3-9-17-15-19-11-5-6-12-20-15)2-4-10-18-16-21-13-7-8-14-22-16/h1-14H2,(H2,17,19,20)(H2,18,21,22)
InChIKeyGBPVANCSGSTCKC-UHFFFAOYSA-N
MW308.47 g/mol
LogP1.20
Rot. Bonds7

About N,N'-bis(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)hexane-1,6-diamine

N,N'-bis(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)hexane-1,6-diamine (PubChem CID 3068113) has the molecular formula C16H32N6 and a molecular weight of 308.47 g/mol. Its IUPAC name is N,N'-bis(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)hexane-1,6-diamine.

Molecular Properties

Compound NameN,N'-bis(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)hexane-1,6-diamine
PubChem CID3068113
Molecular FormulaC16H32N6
Molecular Weight308.47 g/mol
Exact Mass308.27
IUPAC NameN,N'-bis(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)hexane-1,6-diamine
SMILESC(CCCNC1=NCCCCN1)CCNC1=NCCCCN1
InChIInChI=1S/C16H32N6/c1(3-9-17-15-19-11-5-6-12-20-15)2-4-10-18-16-21-13-7-8-14-22-16/h1-14H2,(H2,17,19,20)(H2,18,21,22)
InChIKeyGBPVANCSGSTCKC-UHFFFAOYSA-N
XLogP1.20
TPSA72.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)hexane-1,6-diamine?
The IUPAC name of N,N'-bis(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)hexane-1,6-diamine (CID 3068113) is N,N'-bis(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)hexane-1,6-diamine.
What is the SMILES notation for N,N'-bis(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)hexane-1,6-diamine?
The canonical SMILES for N,N'-bis(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)hexane-1,6-diamine is C(CCCNC1=NCCCCN1)CCNC1=NCCCCN1.
What is the InChIKey of N,N'-bis(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)hexane-1,6-diamine?
The InChIKey is GBPVANCSGSTCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N6/c1(3-9-17-15-19-11-5-6-12-20-15)2-4-10-18-16-21-13-7-8-14-22-16/h1-14H2,(H2,17,19,20)(H2,18,21,22).
What are the key properties of N,N'-bis(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)hexane-1,6-diamine?
N,N'-bis(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)hexane-1,6-diamine has a molecular weight of 308.47 g/mol, XLogP of 1.20, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)hexane-1,6-diamine is sourced from PubChem (CID 3068113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).