N'-[3-[2,8-bis(4-methylcyclohex-3-en-1-yl)nonan-5-ylamino]propyl]propane-1,3-diamine

C29H55N3 — CID 21396655

IUPACN'-[3-[2,8-bis(4-methylcyclohex-3-en-1-yl)nonan-5-ylamino]propyl]propane-1,3-diamine
SMILESCC1=CCC(C(C)CCC(CCC(C)C2CC=C(C)CC2)NCCCNCCCN)CC1
InChIInChI=1S/C29H55N3/c1-23-7-13-27(14-8-23)25(3)11-17-29(32-22-6-21-31-20-5-19-30)18-12-26(4)28-15-9-24(2)10-16-28/h7,9,25-29,31-32H,5-6,8,10-22,30H2,1-4H3
InChIKeyFOLOJGZNFIAOMR-UHFFFAOYSA-N
MW445.78 g/mol
LogP6.60
Rot. Bonds16

About N'-[3-[2,8-bis(4-methylcyclohex-3-en-1-yl)nonan-5-ylamino]propyl]propane-1,3-diamine

N'-[3-[2,8-bis(4-methylcyclohex-3-en-1-yl)nonan-5-ylamino]propyl]propane-1,3-diamine (PubChem CID 21396655) has the molecular formula C29H55N3 and a molecular weight of 445.78 g/mol. Its IUPAC name is N'-[3-[2,8-bis(4-methylcyclohex-3-en-1-yl)nonan-5-ylamino]propyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-[2,8-bis(4-methylcyclohex-3-en-1-yl)nonan-5-ylamino]propyl]propane-1,3-diamine
PubChem CID21396655
Molecular FormulaC29H55N3
Molecular Weight445.78 g/mol
Exact Mass445.44
IUPAC NameN'-[3-[2,8-bis(4-methylcyclohex-3-en-1-yl)nonan-5-ylamino]propyl]propane-1,3-diamine
SMILESCC1=CCC(C(C)CCC(CCC(C)C2CC=C(C)CC2)NCCCNCCCN)CC1
InChIInChI=1S/C29H55N3/c1-23-7-13-27(14-8-23)25(3)11-17-29(32-22-6-21-31-20-5-19-30)18-12-26(4)28-15-9-24(2)10-16-28/h7,9,25-29,31-32H,5-6,8,10-22,30H2,1-4H3
InChIKeyFOLOJGZNFIAOMR-UHFFFAOYSA-N
XLogP6.60
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.78
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[2,8-bis(4-methylcyclohex-3-en-1-yl)nonan-5-ylamino]propyl]propane-1,3-diamine?
The IUPAC name of N'-[3-[2,8-bis(4-methylcyclohex-3-en-1-yl)nonan-5-ylamino]propyl]propane-1,3-diamine (CID 21396655) is N'-[3-[2,8-bis(4-methylcyclohex-3-en-1-yl)nonan-5-ylamino]propyl]propane-1,3-diamine.
What is the SMILES notation for N'-[3-[2,8-bis(4-methylcyclohex-3-en-1-yl)nonan-5-ylamino]propyl]propane-1,3-diamine?
The canonical SMILES for N'-[3-[2,8-bis(4-methylcyclohex-3-en-1-yl)nonan-5-ylamino]propyl]propane-1,3-diamine is CC1=CCC(C(C)CCC(CCC(C)C2CC=C(C)CC2)NCCCNCCCN)CC1.
What is the InChIKey of N'-[3-[2,8-bis(4-methylcyclohex-3-en-1-yl)nonan-5-ylamino]propyl]propane-1,3-diamine?
The InChIKey is FOLOJGZNFIAOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55N3/c1-23-7-13-27(14-8-23)25(3)11-17-29(32-22-6-21-31-20-5-19-30)18-12-26(4)28-15-9-24(2)10-16-28/h7,9,25-29,31-32H,5-6,8,10-22,30H2,1-4H3.
What are the key properties of N'-[3-[2,8-bis(4-methylcyclohex-3-en-1-yl)nonan-5-ylamino]propyl]propane-1,3-diamine?
N'-[3-[2,8-bis(4-methylcyclohex-3-en-1-yl)nonan-5-ylamino]propyl]propane-1,3-diamine has a molecular weight of 445.78 g/mol, XLogP of 6.60, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[2,8-bis(4-methylcyclohex-3-en-1-yl)nonan-5-ylamino]propyl]propane-1,3-diamine is sourced from PubChem (CID 21396655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).