5-cyclopropyl-4-N-[3-(2,4-dimethylhexan-3-yl)-6,7,7-trimethyl-5-methylideneoct-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;ethane;2-methylpropane;5-methyl-N-prop-1-en-2-ylhex-5-en-2-amine

C45H87N3 — CID 143351974

IUPAC5-cyclopropyl-4-N-[3-(2,4-dimethylhexan-3-yl)-6,7,7-trimethyl-5-methylideneoct-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;ethane;2-methylpropane;5-methyl-N-prop-1-en-2-ylhex-5-en-2-amine
SMILESC=C(C)CCC(C)NC(=C)C.C=C(N)C(=C)C(CC1CC1)NC(=C)C(CC(=C)C(C)C(C)(C)C)C(C(C)C)C(C)CC.CC.CC(C)C
InChIInChI=1S/C29H52N2.C10H19N.C4H10.C2H6/c1-13-19(4)28(18(2)3)26(16-20(5)22(7)29(10,11)12)24(9)31-27(17-25-14-15-25)21(6)23(8)30;1-8(2)6-7-10(5)11-9(3)4;1-4(2)3;1-2/h18-19,22,25-28,31H,5-6,8-9,13-17,30H2,1-4,7,10-12H3;10-11H,1,3,6-7H2,2,4-5H3;4H,1-3H3;1-2H3
InChIKeyMOZNDNAQVWLEQG-UHFFFAOYSA-N
MW670.21 g/mol
LogP13.39
Rot. Bonds19

About 5-cyclopropyl-4-N-[3-(2,4-dimethylhexan-3-yl)-6,7,7-trimethyl-5-methylideneoct-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;ethane;2-methylpropane;5-methyl-N-prop-1-en-2-ylhex-5-en-2-amine

5-cyclopropyl-4-N-[3-(2,4-dimethylhexan-3-yl)-6,7,7-trimethyl-5-methylideneoct-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;ethane;2-methylpropane;5-methyl-N-prop-1-en-2-ylhex-5-en-2-amine (PubChem CID 143351974) has the molecular formula C45H87N3 and a molecular weight of 670.21 g/mol. Its IUPAC name is 5-cyclopropyl-4-N-[3-(2,4-dimethylhexan-3-yl)-6,7,7-trimethyl-5-methylideneoct-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;ethane;2-methylpropane;5-methyl-N-prop-1-en-2-ylhex-5-en-2-amine.

Molecular Properties

Compound Name5-cyclopropyl-4-N-[3-(2,4-dimethylhexan-3-yl)-6,7,7-trimethyl-5-methylideneoct-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;ethane;2-methylpropane;5-methyl-N-prop-1-en-2-ylhex-5-en-2-amine
PubChem CID143351974
Molecular FormulaC45H87N3
Molecular Weight670.21 g/mol
Exact Mass669.69
IUPAC Name5-cyclopropyl-4-N-[3-(2,4-dimethylhexan-3-yl)-6,7,7-trimethyl-5-methylideneoct-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;ethane;2-methylpropane;5-methyl-N-prop-1-en-2-ylhex-5-en-2-amine
SMILESC=C(C)CCC(C)NC(=C)C.C=C(N)C(=C)C(CC1CC1)NC(=C)C(CC(=C)C(C)C(C)(C)C)C(C(C)C)C(C)CC.CC.CC(C)C
InChIInChI=1S/C29H52N2.C10H19N.C4H10.C2H6/c1-13-19(4)28(18(2)3)26(16-20(5)22(7)29(10,11)12)24(9)31-27(17-25-14-15-25)21(6)23(8)30;1-8(2)6-7-10(5)11-9(3)4;1-4(2)3;1-2/h18-19,22,25-28,31H,5-6,8-9,13-17,30H2,1-4,7,10-12H3;10-11H,1,3,6-7H2,2,4-5H3;4H,1-3H3;1-2H3
InChIKeyMOZNDNAQVWLEQG-UHFFFAOYSA-N
XLogP13.39
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.21
LogP ≤ 513.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-N-[3-(2,4-dimethylhexan-3-yl)-6,7,7-trimethyl-5-methylideneoct-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;ethane;2-methylpropane;5-methyl-N-prop-1-en-2-ylhex-5-en-2-amine?
The IUPAC name of 5-cyclopropyl-4-N-[3-(2,4-dimethylhexan-3-yl)-6,7,7-trimethyl-5-methylideneoct-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;ethane;2-methylpropane;5-methyl-N-prop-1-en-2-ylhex-5-en-2-amine (CID 143351974) is 5-cyclopropyl-4-N-[3-(2,4-dimethylhexan-3-yl)-6,7,7-trimethyl-5-methylideneoct-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;ethane;2-methylpropane;5-methyl-N-prop-1-en-2-ylhex-5-en-2-amine.
What is the SMILES notation for 5-cyclopropyl-4-N-[3-(2,4-dimethylhexan-3-yl)-6,7,7-trimethyl-5-methylideneoct-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;ethane;2-methylpropane;5-methyl-N-prop-1-en-2-ylhex-5-en-2-amine?
The canonical SMILES for 5-cyclopropyl-4-N-[3-(2,4-dimethylhexan-3-yl)-6,7,7-trimethyl-5-methylideneoct-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;ethane;2-methylpropane;5-methyl-N-prop-1-en-2-ylhex-5-en-2-amine is C=C(C)CCC(C)NC(=C)C.C=C(N)C(=C)C(CC1CC1)NC(=C)C(CC(=C)C(C)C(C)(C)C)C(C(C)C)C(C)CC.CC.CC(C)C.
What is the InChIKey of 5-cyclopropyl-4-N-[3-(2,4-dimethylhexan-3-yl)-6,7,7-trimethyl-5-methylideneoct-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;ethane;2-methylpropane;5-methyl-N-prop-1-en-2-ylhex-5-en-2-amine?
The InChIKey is MOZNDNAQVWLEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N2.C10H19N.C4H10.C2H6/c1-13-19(4)28(18(2)3)26(16-20(5)22(7)29(10,11)12)24(9)31-27(17-25-14-15-25)21(6)23(8)30;1-8(2)6-7-10(5)11-9(3)4;1-4(2)3;1-2/h18-19,22,25-28,31H,5-6,8-9,13-17,30H2,1-4,7,10-12H3;10-11H,1,3,6-7H2,2,4-5H3;4H,1-3H3;1-2H3.
What are the key properties of 5-cyclopropyl-4-N-[3-(2,4-dimethylhexan-3-yl)-6,7,7-trimethyl-5-methylideneoct-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;ethane;2-methylpropane;5-methyl-N-prop-1-en-2-ylhex-5-en-2-amine?
5-cyclopropyl-4-N-[3-(2,4-dimethylhexan-3-yl)-6,7,7-trimethyl-5-methylideneoct-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;ethane;2-methylpropane;5-methyl-N-prop-1-en-2-ylhex-5-en-2-amine has a molecular weight of 670.21 g/mol, XLogP of 13.39, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-N-[3-(2,4-dimethylhexan-3-yl)-6,7,7-trimethyl-5-methylideneoct-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;ethane;2-methylpropane;5-methyl-N-prop-1-en-2-ylhex-5-en-2-amine is sourced from PubChem (CID 143351974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).