N'-(3-aminopropyl)-N-[3-(cycloheptylmethylamino)propyl]-N'-[3-(ethylamino)propyl]heptane-1,7-diamine

C26H57N5 — CID 58965158

IUPACN'-(3-aminopropyl)-N-[3-(cycloheptylmethylamino)propyl]-N'-[3-(ethylamino)propyl]heptane-1,7-diamine
SMILESCCNCCCN(CCCN)CCCCCCCNCCCNCC1CCCCCC1
InChIInChI=1S/C26H57N5/c1-2-28-21-14-24-31(23-12-17-27)22-11-7-3-6-10-18-29-19-13-20-30-25-26-15-8-4-5-9-16-26/h26,28-30H,2-25,27H2,1H3
InChIKeyYISVROMGHKZDKX-UHFFFAOYSA-N
MW439.78 g/mol
LogP4.13
Rot. Bonds22

About N'-(3-aminopropyl)-N-[3-(cycloheptylmethylamino)propyl]-N'-[3-(ethylamino)propyl]heptane-1,7-diamine

N'-(3-aminopropyl)-N-[3-(cycloheptylmethylamino)propyl]-N'-[3-(ethylamino)propyl]heptane-1,7-diamine (PubChem CID 58965158) has the molecular formula C26H57N5 and a molecular weight of 439.78 g/mol. Its IUPAC name is N'-(3-aminopropyl)-N-[3-(cycloheptylmethylamino)propyl]-N'-[3-(ethylamino)propyl]heptane-1,7-diamine.

Molecular Properties

Compound NameN'-(3-aminopropyl)-N-[3-(cycloheptylmethylamino)propyl]-N'-[3-(ethylamino)propyl]heptane-1,7-diamine
PubChem CID58965158
Molecular FormulaC26H57N5
Molecular Weight439.78 g/mol
Exact Mass439.46
IUPAC NameN'-(3-aminopropyl)-N-[3-(cycloheptylmethylamino)propyl]-N'-[3-(ethylamino)propyl]heptane-1,7-diamine
SMILESCCNCCCN(CCCN)CCCCCCCNCCCNCC1CCCCCC1
InChIInChI=1S/C26H57N5/c1-2-28-21-14-24-31(23-12-17-27)22-11-7-3-6-10-18-29-19-13-20-30-25-26-15-8-4-5-9-16-26/h26,28-30H,2-25,27H2,1H3
InChIKeyYISVROMGHKZDKX-UHFFFAOYSA-N
XLogP4.13
TPSA65.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.78
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(3-aminopropyl)-N'-[3-(ethylamino)propyl]heptane-1,7-diamine;pentahydrobromide
CID 158407936
N-(cyclohexylmethyl)-N',N'-diethylpropane-1,3-diamine
CID 17215343
N'-(3-aminopropyl)-N'-[3-(dodecylamino)propyl]propane-1,3-diamine
CID 164800746
N'-[3-(cyclopropylmethylamino)propyl]butane-1,4-diamine
CID 18175301
N',N'-dibutyl-N-(cyclopentylmethyl)ethane-1,2-diamine
CID 63503881
N'-[2-[2-(2-aminoethylamino)ethyl-[3-[3-[2-aminoethyl(3-aminopropyl)amino]propylamino]propyl]amino]ethyl]-N'-[2-[bis(3-aminopropyl)amino]ethyl]heptane-1,7-diamine;N-ethylpentan-1-amine
CID 165036061
N-(cyclopropylmethyl)-N',N'-diethylbutane-1,4-diamine
CID 83960498
N-(cyclopentylmethyl)decan-1-amine
CID 63489737
N'-[2-(cyclopentylmethylamino)ethyl]ethane-1,2-diamine
CID 59819099
N,N',N'-tris(3-aminopropyl)butane-1,4-diamine
CID 86175000
N'-[[4-(aminomethyl)cyclohexyl]methyl]-N-(cyclohexylmethyl)propane-1,3-diamine
CID 70964455
N-(2-cyclohexylethyl)-N',N'-diethylbutane-1,4-diamine
CID 83960501

Frequently Asked Questions

What is the IUPAC name of N'-(3-aminopropyl)-N-[3-(cycloheptylmethylamino)propyl]-N'-[3-(ethylamino)propyl]heptane-1,7-diamine?
The IUPAC name of N'-(3-aminopropyl)-N-[3-(cycloheptylmethylamino)propyl]-N'-[3-(ethylamino)propyl]heptane-1,7-diamine (CID 58965158) is N'-(3-aminopropyl)-N-[3-(cycloheptylmethylamino)propyl]-N'-[3-(ethylamino)propyl]heptane-1,7-diamine.
What is the SMILES notation for N'-(3-aminopropyl)-N-[3-(cycloheptylmethylamino)propyl]-N'-[3-(ethylamino)propyl]heptane-1,7-diamine?
The canonical SMILES for N'-(3-aminopropyl)-N-[3-(cycloheptylmethylamino)propyl]-N'-[3-(ethylamino)propyl]heptane-1,7-diamine is CCNCCCN(CCCN)CCCCCCCNCCCNCC1CCCCCC1.
What is the InChIKey of N'-(3-aminopropyl)-N-[3-(cycloheptylmethylamino)propyl]-N'-[3-(ethylamino)propyl]heptane-1,7-diamine?
The InChIKey is YISVROMGHKZDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H57N5/c1-2-28-21-14-24-31(23-12-17-27)22-11-7-3-6-10-18-29-19-13-20-30-25-26-15-8-4-5-9-16-26/h26,28-30H,2-25,27H2,1H3.
What are the key properties of N'-(3-aminopropyl)-N-[3-(cycloheptylmethylamino)propyl]-N'-[3-(ethylamino)propyl]heptane-1,7-diamine?
N'-(3-aminopropyl)-N-[3-(cycloheptylmethylamino)propyl]-N'-[3-(ethylamino)propyl]heptane-1,7-diamine has a molecular weight of 439.78 g/mol, XLogP of 4.13, 22 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-aminopropyl)-N-[3-(cycloheptylmethylamino)propyl]-N'-[3-(ethylamino)propyl]heptane-1,7-diamine is sourced from PubChem (CID 58965158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).