N'-[2-[2-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]ethylamino]ethyl]ethane-1,2-diamine

C29H56N4 — CID 21396683

IUPACN'-[2-[2-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]ethylamino]ethyl]ethane-1,2-diamine
SMILESCC(C)C1CC=C(CCC(CCC2=CCC(C(C)C)CC2)NCCNCCNCCN)CC1
InChIInChI=1S/C29H56N4/c1-23(2)27-11-5-25(6-12-27)9-15-29(33-22-21-32-20-19-31-18-17-30)16-10-26-7-13-28(14-8-26)24(3)4/h5,7,23-24,27-29,31-33H,6,8-22,30H2,1-4H3
InChIKeyMZVUTDVIEXZREL-UHFFFAOYSA-N
MW460.80 g/mol
LogP5.41
Rot. Bonds17

About N'-[2-[2-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]ethylamino]ethyl]ethane-1,2-diamine

N'-[2-[2-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]ethylamino]ethyl]ethane-1,2-diamine (PubChem CID 21396683) has the molecular formula C29H56N4 and a molecular weight of 460.80 g/mol. Its IUPAC name is N'-[2-[2-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]ethylamino]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-[2-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]ethylamino]ethyl]ethane-1,2-diamine
PubChem CID21396683
Molecular FormulaC29H56N4
Molecular Weight460.80 g/mol
Exact Mass460.45
IUPAC NameN'-[2-[2-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]ethylamino]ethyl]ethane-1,2-diamine
SMILESCC(C)C1CC=C(CCC(CCC2=CCC(C(C)C)CC2)NCCNCCNCCN)CC1
InChIInChI=1S/C29H56N4/c1-23(2)27-11-5-25(6-12-27)9-15-29(33-22-21-32-20-19-31-18-17-30)16-10-26-7-13-28(14-8-26)24(3)4/h5,7,23-24,27-29,31-33H,6,8-22,30H2,1-4H3
InChIKeyMZVUTDVIEXZREL-UHFFFAOYSA-N
XLogP5.41
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.80
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'-[2-[2-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]ethylamino]ethyl]ethane-1,2-diamine?
The IUPAC name of N'-[2-[2-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]ethylamino]ethyl]ethane-1,2-diamine (CID 21396683) is N'-[2-[2-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]ethylamino]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-[2-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]ethylamino]ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-[2-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]ethylamino]ethyl]ethane-1,2-diamine is CC(C)C1CC=C(CCC(CCC2=CCC(C(C)C)CC2)NCCNCCNCCN)CC1.
What is the InChIKey of N'-[2-[2-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]ethylamino]ethyl]ethane-1,2-diamine?
The InChIKey is MZVUTDVIEXZREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56N4/c1-23(2)27-11-5-25(6-12-27)9-15-29(33-22-21-32-20-19-31-18-17-30)16-10-26-7-13-28(14-8-26)24(3)4/h5,7,23-24,27-29,31-33H,6,8-22,30H2,1-4H3.
What are the key properties of N'-[2-[2-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]ethylamino]ethyl]ethane-1,2-diamine?
N'-[2-[2-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]ethylamino]ethyl]ethane-1,2-diamine has a molecular weight of 460.80 g/mol, XLogP of 5.41, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]ethylamino]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 21396683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).